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

• ChemBase编号: 736764
• 分子式: C20H22N8
• 平均质量: 374.44228
• 单一同位素质量: 374.19674274
• SMILES: c12c(c(nc(n1)c1ncccc1)N1Cc3n(nc(c3)C)CCC1)c(nn2C)C
• Canonical SMILES: Cc1nn2c(c1)CN(CCC2)c1nc(nc2c1c(C)nn2C)c1ccccn1
• InChI: InChI=1S/C20H22N8/c1-13-11-15-12-27(9-6-10-28(15)24-13)20-17-14(2)25-26(3)19(17)22-18(23-20)16-7-4-5-8-21-16/h4-5,7-8,11H,6,9-10,12H2,1-3H3
• InChIKey: GUKCXZPBJRZGQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.4157245
• LogD (pH = 7.4): 2.4172733
• Log P: 2.417293
• 摩尔折射率: 141.0032 cm^3
• 极化性: 40.95643 Å^3
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.15
• LOG S: -4.48
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 2