N-{2-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)formamido]ethyl}pyridine-3-carboxamide

• ChemBase编号: 719511
• 分子式: C15H18N4O2S
• 平均质量: 318.39402
• 单一同位素质量: 318.11504684
• SMILES: c1(c(nc(s1)C)CC)C(=O)NCCNC(=O)c1cnccc1
• Canonical SMILES: CCc1nc(sc1C(=O)NCCNC(=O)c1cccnc1)C
• InChI: InChI=1S/C15H18N4O2S/c1-3-12-13(22-10(2)19-12)15(21)18-8-7-17-14(20)11-5-4-6-16-9-11/h4-6,9H,3,7-8H2,1-2H3,(H,17,20)(H,18,21)
• InChIKey: VTNXVGNPNRTCBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.551552
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.4469478
• LogD (pH = 7.4): 0.45206395
• Log P: 0.45212993
• 摩尔折射率: 84.5919 cm^3
• 极化性: 31.596231 Å^3
• 极化表面积: 83.98 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: 0.83
• LOG S: -2.23
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 6