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

• ChemBase编号: 826991
• 分子式: C20H24N6
• 平均质量: 348.44476
• 单一同位素质量: 348.2062448
• SMILES: c1(c2nc(c3c(n2)CNC3)NCCN2CCCC2)c[nH]c2c1cccc2
• Canonical SMILES: C1CCN(C1)CCNc1nc(nc2c1CNC2)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H24N6/c1-2-6-17-14(5-1)15(12-23-17)20-24-18-13-21-11-16(18)19(25-20)22-7-10-26-8-3-4-9-26/h1-2,5-6,12,21,23H,3-4,7-11,13H2,(H,22,24,25)
• InChIKey: AGUKHNOKDAEECE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.584697
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.5722678
• LogD (pH = 7.4): 0.8208265
• Log P: 2.5169132
• 摩尔折射率: 116.5677 cm^3
• 极化性: 41.538937 Å^3
• 极化表面积: 68.87 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: 0.95
• LOG S: -1.54
• 极化表面积: 68.87 Å^2
• 可自由旋转的化学键: 5