3-(4-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-2-yl)-1H-indole

• ChemBase编号: 748083
• 分子式: C20H19N7
• 平均质量: 357.41176
• 单一同位素质量: 357.17019364
• SMILES: c1(c2nc(N3Cc4c(n[nH]c4)CC3)c3c(n2)CNC3)c[nH]c2c1cccc2
• Canonical SMILES: N1Cc2c(C1)nc(nc2N1CCc2c(C1)c[nH]n2)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H19N7/c1-2-4-17-13(3-1)14(9-22-17)19-24-18-10-21-8-15(18)20(25-19)27-6-5-16-12(11-27)7-23-26-16/h1-4,7,9,21-22H,5-6,8,10-11H2,(H,23,26)
• InChIKey: MULGXBSQXPJAKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-2-yl)-1H-indole
• IUPAC传统名: 3-(4-{2H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-2-yl)-1H-indole
• 别名: 5-[2-(1H-indol-3-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.555921
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.8103906
• LogD (pH = 7.4): 2.491506
• Log P: 2.9272232
• 摩尔折射率: 116.2742 cm^3
• 极化性: 40.76832 Å^3
• 极化表面积: 85.52 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: 4
• 质子供体: 3
• Log P: 0.64
• LOG S: -1.34
• 极化表面积: 85.52 Å^2
• 可自由旋转的化学键: 2