2-methyl-1-[1-methyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-1,4-diazepan-5-one

• ChemBase ID: 849724
• Molecular Formular: C17H19N7O
• Molecular Mass: 337.37906
• Monoisotopic Mass: 337.16510826
• SMILES: c1(c2c(nc(n1)c1cnccc1)n(nc2)C)N1CCC(=O)NCC1C
• Canonical SMILES: O=C1NCC(N(CC1)c1nc(nc2c1cnn2C)c1cccnc1)C
• InChI: InChI=1S/C17H19N7O/c1-11-8-19-14(25)5-7-24(11)17-13-10-20-23(2)16(13)21-15(22-17)12-4-3-6-18-9-12/h3-4,6,9-11H,5,7-8H2,1-2H3,(H,19,25)
• InChIKey: LGTVKNHTRTVIHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1-[1-methyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-1,4-diazepan-5-one
• IUPAC Traditional name: 2-methyl-1-[1-methyl-6-(pyridin-3-yl)pyrazolo[3,4-d]pyrimidin-4-yl]-1,4-diazepan-5-one
• Synonyms: 2-methyl-1-[1-methyl-6-(3-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.087262
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.1724097
• LogD (pH = 7.4): 1.1804975
• Log P: 1.180602
• Molar Refractivity: 115.855 cm^3
• Polarizability: 36.002956 Å^3
• Polar Surface Area: 88.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.12
• LOG S: -2.01
• Polar Surface Area: 88.83 Å^2
• Rotatable Bonds: 2