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

• ChemBase编号: 620018
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: n1c(c2c(nc1c1cnccc1)CN(C(=O)C1CN(CC1)C)CC2)N(C)C
• Canonical SMILES: CN1CCC(C1)C(=O)N1CCc2c(C1)nc(nc2N(C)C)c1cccnc1
• InChI: InChI=1S/C20H26N6O/c1-24(2)19-16-7-10-26(20(27)15-6-9-25(3)12-15)13-17(16)22-18(23-19)14-5-4-8-21-11-14/h4-5,8,11,15H,6-7,9-10,12-13H2,1-3H3
• InChIKey: NTHGDHPYMCJSSX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 117.2912 cm^3
• 极化性: 40.58378 Å^3
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.7557182
• LogD (pH = 7.4): -0.119303
• Log P: 1.5790159

Provided by Chembridge

• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 0
• Log P: 0.95
• LOG S: -2.68