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

• ChemBase编号: 607815
• 分子式: C21H24N6
• 平均质量: 360.45546
• 单一同位素质量: 360.2062448
• SMILES: c1(nc(nc2c1CCNC2)c1ccncc1)NC(Cc1nc(ccc1)C)C
• Canonical SMILES: CC(Nc1nc(nc2c1CCNC2)c1ccncc1)Cc1cccc(n1)C
• InChI: InChI=1S/C21H24N6/c1-14-4-3-5-17(24-14)12-15(2)25-21-18-8-11-23-13-19(18)26-20(27-21)16-6-9-22-10-7-16/h3-7,9-10,15,23H,8,11-13H2,1-2H3,(H,25,26,27)
• InChIKey: JDFAKVKBVLLJNT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.348778
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.7248157
• LogD (pH = 7.4): 1.6962578
• Log P: 2.515493
• 摩尔折射率: 118.1624 cm^3
• 极化性: 41.216084 Å^3
• 极化表面积: 75.62 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: 5
• 质子供体: 2
• Log P: 1.03
• LOG S: -0.4
• 极化表面积: 75.62 Å^2
• 可自由旋转的化学键: 5