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N-[(3R,4S)-1-(4-aminopyrimidin-2-yl)-4-(propan-2-yl)pyrrolidin-3-yl]-4-methylpiperidine-4-carboxamide
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ChemBase ID:
340769
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Molecular Formular:
C18H30N6O
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Molecular Mass:
346.4704
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Monoisotopic Mass:
346.24810961
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SMILES and InChIs
SMILES:
N1(c2nc(ccn2)N)C[C@@H]([C@@H](NC(=O)C2(CCNCC2)C)C1)C(C)C
Canonical SMILES:
CC([C@H]1CN(C[C@@H]1NC(=O)C1(C)CCNCC1)c1nccc(n1)N)C
InChI:
InChI=1S/C18H30N6O/c1-12(2)13-10-24(17-21-7-4-15(19)23-17)11-14(13)22-16(25)18(3)5-8-20-9-6-18/h4,7,12-14,20H,5-6,8-11H2,1-3H3,(H,22,25)(H2,19,21,23)/t13-,14+/m1/s1
InChIKey:
RCQMNZUZHRCVKI-KGLIPLIRSA-N
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Cite this record
CBID:340769 http://www.chembase.cn/molecule-340769.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-[(3R,4S)-1-(4-aminopyrimidin-2-yl)-4-(propan-2-yl)pyrrolidin-3-yl]-4-methylpiperidine-4-carboxamide
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IUPAC Traditional name
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N-[(3R,4S)-1-(4-aminopyrimidin-2-yl)-4-isopropylpyrrolidin-3-yl]-4-methylpiperidine-4-carboxamide
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Synonyms
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N-[(3R*,4S*)-1-(4-amino-2-pyrimidinyl)-4-isopropyl-3-pyrrolidinyl]-4-methyl-4-piperidinecarboxamide
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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15.3927965
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H Acceptors
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6
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H Donor
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3
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LogD (pH = 5.5)
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-3.039517
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LogD (pH = 7.4)
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-1.3596048
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Log P
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1.4426651
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Molar Refractivity
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100.5696 cm3
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Polarizability
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37.878887 Å3
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Polar Surface Area
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96.17 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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true
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H Acceptors
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4
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H Donor
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3
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Log P
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2.1
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LOG S
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-3.52
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Polar Surface Area
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96.17 Å2
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Rotatable Bonds
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4
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent