N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-1-ethyl-2-oxo-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 719012
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: c1(=O)cc(C(=O)NC(C2CC2)c2nccc(c2)C)ccn1CC
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)NC(c1nccc(c1)C)C1CC1
• InChI: InChI=1S/C18H21N3O2/c1-3-21-9-7-14(11-16(21)22)18(23)20-17(13-4-5-13)15-10-12(2)6-8-19-15/h6-11,13,17H,3-5H2,1-2H3,(H,20,23)
• InChIKey: ORCJGESOOCSSTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-1-ethyl-2-oxo-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-1-ethyl-2-oxopyridine-4-carboxamide
• 别名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-1-ethyl-2-oxo-1,2-dihydropyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.897635
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4674976
• LogD (pH = 7.4): 1.5423111
• Log P: 1.5433608
• 摩尔折射率: 89.0707 cm^3
• 极化性: 33.765987 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.71
• LOG S: -0.78
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 5