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

• ChemBase编号: 539155
• 分子式: C19H19N7
• 平均质量: 345.40106
• 单一同位素质量: 345.17019364
• SMILES: c1(c2nc(c3c(n2)CNC3)N(Cc2ncc[nH]2)C)c[nH]c2c1cccc2
• Canonical SMILES: CN(c1nc(nc2c1CNC2)c1c[nH]c2c1cccc2)Cc1ncc[nH]1
• InChI: InChI=1S/C19H19N7/c1-26(11-17-21-6-7-22-17)19-14-8-20-10-16(14)24-18(25-19)13-9-23-15-5-3-2-4-12(13)15/h2-7,9,20,23H,8,10-11H2,1H3,(H,21,22)
• InChIKey: JACTUAZRPNYQPD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.564659
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.25274602
• LogD (pH = 7.4): 2.0618563
• Log P: 2.5230641
• 摩尔折射率: 112.1368 cm^3
• 极化性: 39.750618 Å^3
• 极化表面积: 85.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.25
• LOG S: -2.23
• 极化表面积: 85.52 Å^2
• 可自由旋转的化学键: 4