1,5,6-trimethyl-N-[4-(methylamino)butyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 727942
• 分子式: C14H23N3O2
• 平均质量: 265.35132
• 单一同位素质量: 265.17902699
• SMILES: c1(c(=O)n(c(c(c1)C)C)C)C(=O)NCCCCNC
• Canonical SMILES: CNCCCCNC(=O)c1cc(C)c(n(c1=O)C)C
• InChI: InChI=1S/C14H23N3O2/c1-10-9-12(14(19)17(4)11(10)2)13(18)16-8-6-5-7-15-3/h9,15H,5-8H2,1-4H3,(H,16,18)
• InChIKey: TVNIUGKSEKNDRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,5,6-trimethyl-N-[4-(methylamino)butyl]-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 1,5,6-trimethyl-N-[4-(methylamino)butyl]-2-oxopyridine-3-carboxamide
• 别名: 1,5,6-trimethyl-N-[4-(methylamino)butyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.645637
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.3256602
• LogD (pH = 7.4): -2.7946792
• Log P: -0.09713252
• 摩尔折射率: 78.0707 cm^3
• 极化性: 29.248266 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: -0.05
• LOG S: -2.4
• 极化表面积: 63.13 Å^2
• 可自由旋转的化学键: 6