1-methyl-N-[4-(methylamino)butyl]-2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 782694
• 分子式: C15H25N3O2
• 平均质量: 279.3779
• 单一同位素质量: 279.19467706
• SMILES: c1(c(=O)n(c(cc1)C(C)C)C)C(=O)NCCCCNC
• Canonical SMILES: CNCCCCNC(=O)c1ccc(n(c1=O)C)C(C)C
• InChI: InChI=1S/C15H25N3O2/c1-11(2)13-8-7-12(15(20)18(13)4)14(19)17-10-6-5-9-16-3/h7-8,11,16H,5-6,9-10H2,1-4H3,(H,17,19)
• InChIKey: LYRQIWOGMANDNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[4-(methylamino)butyl]-2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-isopropyl-1-methyl-N-[4-(methylamino)butyl]-2-oxopyridine-3-carboxamide
• 别名: 6-isopropyl-1-methyl-N-[4-(methylamino)butyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.685626
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.6815262
• LogD (pH = 7.4): -2.1505454
• Log P: 0.5470014
• 摩尔折射率: 82.7843 cm^3
• 极化性: 31.08857 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.24
• LOG S: -2.75
• 极化表面积: 63.13 Å^2
• 可自由旋转的化学键: 7