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

• ChemBase编号: 443858
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: n1c(c2c(nc1c1ccccc1)CN(C(=O)C1CC1)CC2)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)nc(nc2N(C)C)c1ccccc1)C1CC1
• InChI: InChI=1S/C19H22N4O/c1-22(2)18-15-10-11-23(19(24)14-8-9-14)12-16(15)20-17(21-18)13-6-4-3-5-7-13/h3-7,14H,8-12H2,1-2H3
• InChIKey: SFYFOFKXXIBLLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-cyclopropanecarbonyl-N,N-dimethyl-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 7-cyclopropanecarbonyl-N,N-dimethyl-2-phenyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: 7-(cyclopropylcarbonyl)-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): 3.343576
• LogD (pH = 7.4): 3.3776422
• Log P: 3.3780944
• 摩尔折射率: 105.876 cm^3
• 极化性: 36.269833 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: 2.19
• LOG S: -3.42
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3