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

• ChemBase编号: 738427
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c1(cc(=O)[nH]c(c1)C)C(=O)NCCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: Cc1[nH]c(=O)cc(c1)C(=O)NCCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C18H22N4O2/c1-11-9-13(10-17(23)20-11)18(24)19-8-7-16-21-12(2)14-5-3-4-6-15(14)22-16/h9-10H,3-8H2,1-2H3,(H,19,24)(H,20,23)
• InChIKey: XBTZZFXUFKYMEQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.967004
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1808655
• LogD (pH = 7.4): 1.1810985
• Log P: 1.1812104
• 摩尔折射率: 93.7194 cm^3
• 极化性: 34.575275 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: 1.01
• LOG S: -2.44
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 4