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

• ChemBase编号: 365859
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: c12c(ncnc1CN(C(=O)c1cc(c(c(c1)OC)OC)OC)CC2)N(C)C
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)N1CCc2c(C1)ncnc2N(C)C
• InChI: InChI=1S/C19H24N4O4/c1-22(2)18-13-6-7-23(10-14(13)20-11-21-18)19(24)12-8-15(25-3)17(27-5)16(9-12)26-4/h8-9,11H,6-7,10H2,1-5H3
• InChIKey: YUHQBEHMTFTIBB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.4022063
• LogD (pH = 7.4): 1.4227802
• Log P: 1.423049
• 摩尔折射率: 103.1258 cm^3
• 极化性: 38.175617 Å^3
• 极化表面积: 77.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.03
• LOG S: -3.65
• 极化表面积: 77.02 Å^2
• 可自由旋转的化学键: 5