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

• ChemBase编号: 744401
• 分子式: C20H22N8
• 平均质量: 374.44228
• 单一同位素质量: 374.19674274
• SMILES: c1(c2nc(c3c(n2)CNC3)NCc2n(cnn2)CCC)c[nH]c2c1cccc2
• Canonical SMILES: CCCn1cnnc1CNc1nc(nc2c1CNC2)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H22N8/c1-2-7-28-12-24-27-18(28)11-23-19-15-8-21-10-17(15)25-20(26-19)14-9-22-16-6-4-3-5-13(14)16/h3-6,9,12,21-22H,2,7-8,10-11H2,1H3,(H,23,25,26)
• InChIKey: YNGACKXVYKJBPE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.582474
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.27872306
• LogD (pH = 7.4): 1.4041119
• Log P: 1.8443093
• 摩尔折射率: 122.2875 cm^3
• 极化性: 42.458794 Å^3
• 极化表面积: 96.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.34
• LOG S: -2.52
• 极化表面积: 96.34 Å^2
• 可自由旋转的化学键: 6