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

• ChemBase编号: 629883
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c12c(nc(nc1CN(C(=O)c1c(c(OC)ccc1)OC)CC2)C)N(C)C
• Canonical SMILES: COc1c(OC)cccc1C(=O)N1CCc2c(C1)nc(nc2N(C)C)C
• InChI: InChI=1S/C19H24N4O3/c1-12-20-15-11-23(10-9-13(15)18(21-12)22(2)3)19(24)14-7-6-8-16(25-4)17(14)26-5/h6-8H,9-11H2,1-5H3
• InChIKey: RQKMUKHLCCXRDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2,3-dimethoxybenzoyl)-N,N,2-trimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 7-(2,3-dimethoxybenzoyl)-N,N,2-trimethyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: 7-(2,3-dimethoxybenzoyl)-N,N,2-trimethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.9629326
• LogD (pH = 7.4): 2.153942
• Log P: 2.157019
• 摩尔折射率: 101.287 cm^3
• 极化性: 37.398666 Å^3
• 极化表面积: 67.79 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: 5
• 质子供体: 0
• Log P: 1.71
• LOG S: -3.26
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 4