N-(1H-indol-6-ylmethyl)-2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 688607
• 分子式: C21H20N6
• 平均质量: 356.4237
• 单一同位素质量: 356.17494467
• SMILES: n1c(c2c(nc1c1ncccc1)CNCC2)NCc1cc2[nH]ccc2cc1
• Canonical SMILES: c1ccc(nc1)c1nc(NCc2ccc3c(c2)[nH]cc3)c2c(n1)CNCC2
• InChI: InChI=1S/C21H20N6/c1-2-8-23-17(3-1)21-26-19-13-22-9-7-16(19)20(27-21)25-12-14-4-5-15-6-10-24-18(15)11-14/h1-6,8,10-11,22,24H,7,9,12-13H2,(H,25,26,27)
• InChIKey: YYDRVEQYCMZDBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-indol-6-ylmethyl)-2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-(1H-indol-6-ylmethyl)-2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N-(1H-indol-6-ylmethyl)-2-pyridin-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.344866
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.7632876
• LogD (pH = 7.4): 2.5180657
• Log P: 3.2944586
• 摩尔折射率: 117.8463 cm^3
• 极化性: 41.99443 Å^3
• 极化表面积: 78.52 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: 1.26
• LOG S: -1.87
• 极化表面积: 78.52 Å^2
• 可自由旋转的化学键: 4