N-(1-hydroxybutan-2-yl)-1-methyl-2-oxo-N-(pyridin-4-ylmethyl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 689775
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: c1(C(=O)N(Cc2ccncc2)C(CO)CC)c(=O)n(ccc1)C
• Canonical SMILES: CCC(N(C(=O)c1cccn(c1=O)C)Cc1ccncc1)CO
• InChI: InChI=1S/C17H21N3O3/c1-3-14(12-21)20(11-13-6-8-18-9-7-13)17(23)15-5-4-10-19(2)16(15)22/h4-10,14,21H,3,11-12H2,1-2H3
• InChIKey: AXXRNBDZEZZEHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-hydroxybutan-2-yl)-1-methyl-2-oxo-N-(pyridin-4-ylmethyl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(1-hydroxybutan-2-yl)-1-methyl-2-oxo-N-(pyridin-4-ylmethyl)pyridine-3-carboxamide
• 别名: N-[1-(hydroxymethyl)propyl]-1-methyl-2-oxo-N-(pyridin-4-ylmethyl)-1,2-dihydropyridine-3-carboxamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: -0.59
• LOG S: -1.01
• 极化表面积: 75.43 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.093752
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.11438885
• LogD (pH = 7.4): 0.22236715
• Log P: 0.22398667
• 摩尔折射率: 88.3227 cm^3
• 极化性: 33.36165 Å^3
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 6