6-amino-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]pyridine-3-carboxamide

• ChemBase编号: 451841
• 分子式: C13H16N4OS
• 平均质量: 276.35734
• 单一同位素质量: 276.10448215
• SMILES: C(=O)(c1cnc(cc1)N)N(CCc1c(ncs1)C)C
• Canonical SMILES: Nc1ccc(cn1)C(=O)N(CCc1scnc1C)C
• InChI: InChI=1S/C13H16N4OS/c1-9-11(19-8-16-9)5-6-17(2)13(18)10-3-4-12(14)15-7-10/h3-4,7-8H,5-6H2,1-2H3,(H2,14,15)
• InChIKey: OJUWIIFQVLMVPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-amino-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]pyridine-3-carboxamide
• IUPAC传统名: 6-amino-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]pyridine-3-carboxamide
• 别名: 6-amino-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]nicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.56915915
• LogD (pH = 7.4): 0.7518776
• Log P: 0.75483406
• 摩尔折射率: 76.8488 cm^3
• 极化性: 28.087156 Å^3
• 极化表面积: 72.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.56
• LOG S: -1.69
• 极化表面积: 72.11 Å^2
• 可自由旋转的化学键: 4