1-ethyl-6-methyl-N-[3-(methylamino)propyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 331647
• 分子式: C13H21N3O2
• 平均质量: 251.32474
• 单一同位素质量: 251.16337693
• SMILES: c1(c(=O)n(c(cc1)C)CC)C(=O)NCCCNC
• Canonical SMILES: CNCCCNC(=O)c1ccc(n(c1=O)CC)C
• InChI: InChI=1S/C13H21N3O2/c1-4-16-10(2)6-7-11(13(16)18)12(17)15-9-5-8-14-3/h6-7,14H,4-5,8-9H2,1-3H3,(H,15,17)
• InChIKey: RXCLWEAPPZEHHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-6-methyl-N-[3-(methylamino)propyl]-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-ethyl-6-methyl-N-[3-(methylamino)propyl]-2-oxopyridine-3-carboxamide
• 别名: 1-ethyl-6-methyl-N-[3-(methylamino)propyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.602044
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.730377
• LogD (pH = 7.4): -3.2176738
• Log P: -0.5010485
• 摩尔折射率: 73.8927 cm^3
• 极化性: 27.408756 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.41
• LOG S: -1.99
• 极化表面积: 63.13 Å^2
• 可自由旋转的化学键: 6