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N-ethyl-5-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine-1-carbonyl)pyrimidin-2-amine
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ChemBase ID:
350054
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Molecular Formular:
C19H27N7O
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Molecular Mass:
369.46398
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Monoisotopic Mass:
369.22770852
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SMILES and InChIs
SMILES:
n12c(nnc1CCCCC2)C1CCN(C(=O)c2cnc(nc2)NCC)CC1
Canonical SMILES:
CCNc1ncc(cn1)C(=O)N1CCC(CC1)c1nnc2n1CCCCC2
InChI:
InChI=1S/C19H27N7O/c1-2-20-19-21-12-15(13-22-19)18(27)25-10-7-14(8-11-25)17-24-23-16-6-4-3-5-9-26(16)17/h12-14H,2-11H2,1H3,(H,20,21,22)
InChIKey:
TWCYFIPPQHLLMI-UHFFFAOYSA-N
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Cite this record
CBID:350054 http://www.chembase.cn/molecule-350054.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-ethyl-5-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine-1-carbonyl)pyrimidin-2-amine
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IUPAC Traditional name
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N-ethyl-5-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine-1-carbonyl)pyrimidin-2-amine
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Synonyms
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N-ethyl-5-{[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-1-piperidinyl]carbonyl}-2-pyrimidinamine
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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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15.3221245
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H Acceptors
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6
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H Donor
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1
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LogD (pH = 5.5)
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0.63223594
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LogD (pH = 7.4)
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0.6328189
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Log P
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0.6328263
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Molar Refractivity
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107.3251 cm3
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Polarizability
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38.55903 Å3
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Polar Surface Area
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88.83 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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5
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H Donor
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1
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Log P
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-0.11
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LOG S
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-3.11
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Polar Surface Area
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88.83 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