N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-2-methyl-2-(thiophen-2-ylformamido)propanamide

• ChemBase编号: 661223
• 分子式: C18H19N5O2S
• 平均质量: 369.44076
• 单一同位素质量: 369.12594587
• SMILES: n1(c2c(CNC(=O)C(NC(=O)c3sccc3)(C)C)cccn2)cncc1
• Canonical SMILES: O=C(C(NC(=O)c1cccs1)(C)C)NCc1cccnc1n1cncc1
• InChI: InChI=1S/C18H19N5O2S/c1-18(2,22-16(24)14-6-4-10-26-14)17(25)21-11-13-5-3-7-20-15(13)23-9-8-19-12-23/h3-10,12H,11H2,1-2H3,(H,21,25)(H,22,24)
• InChIKey: UFQDMTXJOWAHJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-2-methyl-2-(thiophen-2-ylformamido)propanamide
• IUPAC传统名: N-{[2-(imidazol-1-yl)pyridin-3-yl]methyl}-2-methyl-2-(thiophen-2-ylformamido)propanamide
• 别名: N-[2-({[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}amino)-1,1-dimethyl-2-oxoethyl]thiophene-2-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.143636
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2700927
• LogD (pH = 7.4): 1.6972427
• Log P: 1.7211132
• 摩尔折射率: 109.6513 cm^3
• 极化性: 37.398956 Å^3
• 极化表面积: 88.91 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: 4
• 质子供体: 2
• Log P: 0.74
• LOG S: -2.53
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 6