N4-[(8-methoxyquinolin-5-yl)methyl]-N2,N2,N4-trimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine

• ChemBase编号: 692836
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: n1c(c2c(nc1N(C)C)CNCC2)N(Cc1c2c(nccc2)c(cc1)OC)C
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(c1nc(nc2c1CCNC2)N(C)C)C
• InChI: InChI=1S/C21H26N6O/c1-26(2)21-24-17-12-22-11-9-16(17)20(25-21)27(3)13-14-7-8-18(28-4)19-15(14)6-5-10-23-19/h5-8,10,22H,9,11-13H2,1-4H3
• InChIKey: YSFMASCAZMAVRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[(8-methoxyquinolin-5-yl)methyl]-N2,N2,N4-trimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• IUPAC传统名: N4-[(8-methoxyquinolin-5-yl)methyl]-N2,N2,N4-trimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• 别名: N~4~-[(8-methoxyquinolin-5-yl)methyl]-N~2~,N~2~,N~4~-trimethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.61744803
• LogD (pH = 7.4): 2.3414505
• Log P: 2.9432325
• 摩尔折射率: 112.8715 cm^3
• 极化性: 43.156837 Å^3
• 极化表面积: 66.41 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: 5
• 质子供体: 1
• Log P: 2.68
• LOG S: -3.24
• 极化表面积: 66.41 Å^2
• 可自由旋转的化学键: 5