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

• ChemBase编号: 466718
• 分子式: C20H26N4O4
• 平均质量: 386.44484
• 单一同位素质量: 386.19540533
• SMILES: c12c(nc(nc1CN(C(=O)c1cc(c(c(c1)OC)OC)OC)CC2)C)N(C)C
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)N1CCc2c(C1)nc(nc2N(C)C)C
• InChI: InChI=1S/C20H26N4O4/c1-12-21-15-11-24(8-7-14(15)19(22-12)23(2)3)20(25)13-9-16(26-4)18(28-6)17(10-13)27-5/h9-10H,7-8,11H2,1-6H3
• InChIKey: FQXNBLDUUKSVAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,2-trimethyl-7-(3,4,5-trimethoxybenzoyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N,N,2-trimethyl-7-(3,4,5-trimethoxybenzoyl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N,N,2-trimethyl-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): 1.7669393
• LogD (pH = 7.4): 1.9578592
• Log P: 1.9609346
• 摩尔折射率: 107.7502 cm^3
• 极化性: 39.935287 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: 2.32
• LOG S: -4.0
• 极化表面积: 77.02 Å^2
• 可自由旋转的化学键: 5