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5-[(3R,4S)-3-amino-4-cyclopropylpyrrolidine-1-carbonyl]-N-methylpyrimidin-2-amine
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ChemBase ID:
360278
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Molecular Formular:
C13H19N5O
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Molecular Mass:
261.32286
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Monoisotopic Mass:
261.15896025
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SMILES and InChIs
SMILES:
N1(C(=O)c2cnc(nc2)NC)C[C@H](C2CC2)[C@H](C1)N
Canonical SMILES:
CNc1ncc(cn1)C(=O)N1C[C@@H]([C@H](C1)N)C1CC1
InChI:
InChI=1S/C13H19N5O/c1-15-13-16-4-9(5-17-13)12(19)18-6-10(8-2-3-8)11(14)7-18/h4-5,8,10-11H,2-3,6-7,14H2,1H3,(H,15,16,17)/t10-,11+/m1/s1
InChIKey:
IEFYPAJVUXGITE-MNOVXSKESA-N
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Cite this record
CBID:360278 http://www.chembase.cn/molecule-360278.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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5-[(3R,4S)-3-amino-4-cyclopropylpyrrolidine-1-carbonyl]-N-methylpyrimidin-2-amine
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IUPAC Traditional name
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5-[(3R,4S)-3-amino-4-cyclopropylpyrrolidine-1-carbonyl]-N-methylpyrimidin-2-amine
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Synonyms
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5-{[(3R*,4S*)-3-amino-4-cyclopropylpyrrolidin-1-yl]carbonyl}-N-methylpyrimidin-2-amine
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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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15.8174715
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H Acceptors
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5
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H Donor
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2
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LogD (pH = 5.5)
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-3.5813725
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LogD (pH = 7.4)
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-2.5767817
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Log P
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-0.6023045
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Molar Refractivity
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74.0141 cm3
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Polarizability
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27.336775 Å3
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Polar Surface Area
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84.14 Å2
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Rotatable Bonds
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3
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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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2
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Log P
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-1.49
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LOG S
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-1.14
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Polar Surface Area
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84.14 Å2
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Rotatable Bonds
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3
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent