7-cyclopentanecarbonyl-N,N-dimethyl-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 672314
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: n1c(c2c(nc1c1ccccc1)CN(C(=O)C1CCCC1)CC2)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)nc(nc2N(C)C)c1ccccc1)C1CCCC1
• InChI: InChI=1S/C21H26N4O/c1-24(2)20-17-12-13-25(21(26)16-10-6-7-11-16)14-18(17)22-19(23-20)15-8-4-3-5-9-15/h3-5,8-9,16H,6-7,10-14H2,1-2H3
• InChIKey: ZXUSNXPPTSYOFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-cyclopentanecarbonyl-N,N-dimethyl-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 7-cyclopentanecarbonyl-N,N-dimethyl-2-phenyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: 7-(cyclopentylcarbonyl)-N,N-dimethyl-2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.1840687
• LogD (pH = 7.4): 4.2181206
• Log P: 4.2185726
• 摩尔折射率: 115.078 cm^3
• 极化性: 39.95728 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.32
• LOG S: -4.59
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3