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

• ChemBase编号: 607906
• 分子式: C16H17N5O2S
• 平均质量: 343.40348
• 单一同位素质量: 343.11029581
• SMILES: n1c(scc1CC)CNC(=O)c1cnc(NCc2nocc2)cc1
• Canonical SMILES: CCc1csc(n1)CNC(=O)c1ccc(nc1)NCc1nocc1
• InChI: InChI=1S/C16H17N5O2S/c1-2-12-10-24-15(20-12)9-19-16(22)11-3-4-14(17-7-11)18-8-13-5-6-23-21-13/h3-7,10H,2,8-9H2,1H3,(H,17,18)(H,19,22)
• InChIKey: FTLQATOJMRCZIH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.322597
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2402422
• LogD (pH = 7.4): 1.3542717
• Log P: 1.3559542
• 摩尔折射率: 92.2823 cm^3
• 极化性: 33.709904 Å^3
• 极化表面积: 92.94 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: 2
• Log P: 1.4
• LOG S: -4.89
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 6