N,N,2-trimethyl-7-(4-propylbenzoyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 501626
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c12c(nc(nc1CN(C(=O)c1ccc(cc1)CCC)CC2)C)N(C)C
• Canonical SMILES: CCCc1ccc(cc1)C(=O)N1CCc2c(C1)nc(nc2N(C)C)C
• InChI: InChI=1S/C20H26N4O/c1-5-6-15-7-9-16(10-8-15)20(25)24-12-11-17-18(13-24)21-14(2)22-19(17)23(3)4/h7-10H,5-6,11-13H2,1-4H3
• InChIKey: ABDOTTJDEVNVPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,2-trimethyl-7-(4-propylbenzoyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N,N,2-trimethyl-7-(4-propylbenzoyl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N,N,2-trimethyl-7-(4-propylbenzoyl)-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): 3.6953537
• LogD (pH = 7.4): 3.8863955
• Log P: 3.8894725
• 摩尔折射率: 102.6038 cm^3
• 极化性: 37.78367 Å^3
• 极化表面积: 49.33 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: 3
• 质子供体: 0
• Log P: 2.49
• LOG S: -3.79
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4