1,4,6-trimethyl-2-oxo-N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 471957
• 分子式: C23H24N4O2
• 平均质量: 388.46226
• 单一同位素质量: 388.18992603
• SMILES: c1(c(=O)n(c(cc1C)C)C)C(=O)NC1c2c(nc(nc2)c2ccccc2)CCC1
• Canonical SMILES: O=C(c1c(C)cc(n(c1=O)C)C)NC1CCCc2c1cnc(n2)c1ccccc1
• InChI: InChI=1S/C23H24N4O2/c1-14-12-15(2)27(3)23(29)20(14)22(28)26-19-11-7-10-18-17(19)13-24-21(25-18)16-8-5-4-6-9-16/h4-6,8-9,12-13,19H,7,10-11H2,1-3H3,(H,26,28)
• InChIKey: HYLHKTXULWNKMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,4,6-trimethyl-2-oxo-N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 1,4,6-trimethyl-2-oxo-N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)pyridine-3-carboxamide
• 别名: 1,4,6-trimethyl-2-oxo-N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.607627
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8221228
• LogD (pH = 7.4): 2.8223498
• Log P: 2.8223531
• 摩尔折射率: 124.2823 cm^3
• 极化性: 43.14921 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.72
• LOG S: -4.36
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 3