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

• ChemBase编号: 501559
• 分子式: C23H24N4O
• 平均质量: 372.46286
• 单一同位素质量: 372.19501141
• SMILES: n1c(c2c(nc1c1ccccc1)CN(C(=O)c1ccc(cc1)C)CC2)N(C)C
• Canonical SMILES: Cc1ccc(cc1)C(=O)N1CCc2c(C1)nc(nc2N(C)C)c1ccccc1
• InChI: InChI=1S/C23H24N4O/c1-16-9-11-18(12-10-16)23(28)27-14-13-19-20(15-27)24-21(25-22(19)26(2)3)17-7-5-4-6-8-17/h4-12H,13-15H2,1-3H3
• InChIKey: RBLHRCWISJXEQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-7-(4-methylbenzoyl)-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N,N-dimethyl-7-(4-methylbenzoyl)-2-phenyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N,N-dimethyl-7-(4-methylbenzoyl)-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): 4.857861
• LogD (pH = 7.4): 4.891882
• Log P: 4.8923335
• 摩尔折射率: 124.1885 cm^3
• 极化性: 42.628315 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: 2.99
• LOG S: -4.47
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3