2-amino-6-methyl-N-(2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)pyrimidine-4-carboxamide

• ChemBase编号: 781668
• 分子式: C15H15N5O2
• 平均质量: 297.3119
• 单一同位素质量: 297.12257475
• SMILES: C1(NC(=O)c2nc(nc(c2)C)N)CC(=O)Nc2c1cccc2
• Canonical SMILES: O=C1CC(NC(=O)c2cc(C)nc(n2)N)c2c(N1)cccc2
• InChI: InChI=1S/C15H15N5O2/c1-8-6-12(20-15(16)17-8)14(22)19-11-7-13(21)18-10-5-3-2-4-9(10)11/h2-6,11H,7H2,1H3,(H,18,21)(H,19,22)(H2,16,17,20)
• InChIKey: QFUTUMUPZCXOCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-methyl-N-(2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)pyrimidine-4-carboxamide
• IUPAC传统名: 2-amino-6-methyl-N-(2-oxo-3,4-dihydro-1H-quinolin-4-yl)pyrimidine-4-carboxamide
• 别名: 2-amino-6-methyl-N-(2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)pyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.500781
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.45034623
• LogD (pH = 7.4): 0.45141077
• Log P: 0.4514247
• 摩尔折射率: 82.8494 cm^3
• 极化性: 29.907293 Å^3
• 极化表面积: 110.0 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.72
• LOG S: -1.98
• 极化表面积: 110.0 Å^2
• 可自由旋转的化学键: 2