3-[(7-{trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]pyridine

• ChemBase编号: 342001
• 分子式: C20H23N9
• 平均质量: 389.45692
• 单一同位素质量: 389.20764178
• SMILES: c12c(c(nc(n2)C)N2CCc3n(c(nn3)Cc3cnccc3)CC2)c(nn1C)C
• Canonical SMILES: Cc1nc(N2CCn3c(CC2)nnc3Cc2cccnc2)c2c(n1)n(C)nc2C
• InChI: InChI=1S/C20H23N9/c1-13-18-19(27(3)26-13)22-14(2)23-20(18)28-8-6-16-24-25-17(29(16)10-9-28)11-15-5-4-7-21-12-15/h4-5,7,12H,6,8-11H2,1-3H3
• InChIKey: IHEPKWSMWOUIJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(7-{trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]pyridine
• IUPAC传统名: 3-[(7-{trimethylpyrazolo[3,4-d]pyrimidin-4-yl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]pyridine
• 别名: 3-(3-pyridinylmethyl)-7-(1,3,6-trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.7998639
• LogD (pH = 7.4): 1.05995
• Log P: 1.0639697
• 摩尔折射率: 123.6074 cm^3
• 极化性: 41.091263 Å^3
• 极化表面积: 90.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.9
• LOG S: -1.28
• 极化表面积: 90.44 Å^2
• 可自由旋转的化学键: 3