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

• ChemBase编号: 754981
• 分子式: C17H19N5O2S
• 平均质量: 357.43006
• 单一同位素质量: 357.12594587
• SMILES: n1c(scc1CC)CNC(=O)c1cnc(N(Cc2nocc2)C)cc1
• Canonical SMILES: CCc1csc(n1)CNC(=O)c1ccc(nc1)N(Cc1nocc1)C
• InChI: InChI=1S/C17H19N5O2S/c1-3-13-11-25-16(20-13)9-19-17(23)12-4-5-15(18-8-12)22(2)10-14-6-7-24-21-14/h4-8,11H,3,9-10H2,1-2H3,(H,19,23)
• InChIKey: MTMCVKXSNVTDRW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.302197
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9072362
• LogD (pH = 7.4): 1.9900471
• Log P: 1.9912199
• 摩尔折射率: 96.5171 cm^3
• 极化性: 35.538948 Å^3
• 极化表面积: 84.15 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: 5
• 质子供体: 1
• Log P: 1.91
• LOG S: -5.14
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 6