4,6-dimethyl-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 367071
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NCCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: Cc1cc(C)c(c(=O)[nH]1)C(=O)NCCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C19H24N4O2/c1-11-10-12(2)21-19(25)17(11)18(24)20-9-8-16-22-13(3)14-6-4-5-7-15(14)23-16/h10H,4-9H2,1-3H3,(H,20,24)(H,21,25)
• InChIKey: GEIMXAYYMYQKGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 4,6-dimethyl-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-2-oxo-1H-pyridine-3-carboxamide
• 别名: 4,6-dimethyl-N-[2-(4-methyl-5,6,7,8-tetrahydro-2-quinazolinyl)ethyl]-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.034903
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5295551
• LogD (pH = 7.4): 1.5298029
• Log P: 1.5298992
• 摩尔折射率: 98.0765 cm^3
• 极化性: 36.41309 Å^3
• 极化表面积: 83.98 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: 1.61
• LOG S: -3.06
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 4