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

• ChemBase编号: 768745
• 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(c(c1)C)C)C)C(=O)NCCCNC
• Canonical SMILES: CNCCCNC(=O)c1cc(C)c(n(c1=O)C)C
• InChI: InChI=1S/C13H21N3O2/c1-9-8-11(13(18)16(4)10(9)2)12(17)15-7-5-6-14-3/h8,14H,5-7H2,1-4H3,(H,15,17)
• InChIKey: ZZXZUDZOJSTPLF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.600755
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.843824
• LogD (pH = 7.4): -3.3311205
• Log P: -0.61449516
• 摩尔折射率: 73.4261 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.35
• LOG S: -2.04
• 极化表面积: 63.13 Å^2
• 可自由旋转的化学键: 5