2-(1H-indol-3-yl)-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 574349
• 分子式: C20H21N7
• 平均质量: 359.42764
• 单一同位素质量: 359.18584371
• SMILES: c1(c2nc(c3c(n2)CNC3)N(CCc2c[nH]nc2)C)c[nH]c2c1cccc2
• Canonical SMILES: CN(c1nc(nc2c1CNC2)c1c[nH]c2c1cccc2)CCc1cn[nH]c1
• InChI: InChI=1S/C20H21N7/c1-27(7-6-13-8-23-24-9-13)20-16-10-21-12-18(16)25-19(26-20)15-11-22-17-5-3-2-4-14(15)17/h2-5,8-9,11,21-22H,6-7,10,12H2,1H3,(H,23,24)
• InChIKey: FPWXXIOIPFNNHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-indol-3-yl)-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 2-(1H-indol-3-yl)-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• 别名: 2-(1H-indol-3-yl)-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 13.578334
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.97485566
• LogD (pH = 7.4): 2.6564887
• Log P: 3.0940442
• 摩尔折射率: 118.2974 cm^3
• 极化性: 41.511456 Å^3
• 极化表面积: 85.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.33
• LOG S: -1.95
• 极化表面积: 85.52 Å^2
• 可自由旋转的化学键: 5