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

• ChemBase编号: 671587
• 分子式: C20H23N9
• 平均质量: 389.45692
• 单一同位素质量: 389.20764178
• SMILES: n12c(nnc1CCN(c1c3c(nc(n1)c1ccncc1)n(nc3)C)CC2)C(C)C
• Canonical SMILES: CC(c1nnc2n1CCN(CC2)c1nc(nc2c1cnn2C)c1ccncc1)C
• InChI: InChI=1S/C20H23N9/c1-13(2)18-26-25-16-6-9-28(10-11-29(16)18)20-15-12-22-27(3)19(15)23-17(24-20)14-4-7-21-8-5-14/h4-5,7-8,12-13H,6,9-11H2,1-3H3
• InChIKey: IIVNDXDISAXZAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-methyl-4-[3-(propan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl}pyridine
• IUPAC传统名: 4-(4-{3-isopropyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)pyridine
• 别名: 3-isopropyl-7-(1-methyl-6-pyridin-4-yl-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): 2.0822012
• LogD (pH = 7.4): 2.0860465
• Log P: 2.0860956
• 摩尔折射率: 134.2821 cm^3
• 极化性: 41.924343 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: 0.05
• LOG S: -4.45
• 极化表面积: 90.44 Å^2
• 可自由旋转的化学键: 3