N-[(8-methoxyquinolin-5-yl)methyl]-N,4,6-trimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 864721
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: C1(=C(NC(=O)NC1C)C)C(=O)N(Cc1c2c(nccc2)c(cc1)OC)C
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(C(=O)C1=C(C)NC(=O)NC1C)C
• InChI: InChI=1S/C19H22N4O3/c1-11-16(12(2)22-19(25)21-11)18(24)23(3)10-13-7-8-15(26-4)17-14(13)6-5-9-20-17/h5-9,11H,10H2,1-4H3,(H2,21,22,25)
• InChIKey: FZJHRGYIGKRAJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-methoxyquinolin-5-yl)methyl]-N,4,6-trimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC传统名: N-[(8-methoxyquinolin-5-yl)methyl]-N,4,6-trimethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
• 别名: N-[(8-methoxyquinolin-5-yl)methyl]-N,4,6-trimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.701505
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.50103194
• LogD (pH = 7.4): 0.50146043
• Log P: 0.5014679
• 摩尔折射率: 98.6649 cm^3
• 极化性: 38.615475 Å^3
• 极化表面积: 83.56 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: 4
• 质子供体: 2
• Log P: 1.16
• LOG S: -2.77
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 4