2,6-dimethoxy-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}pyridine-3-carboxamide

• ChemBase编号: 569758
• 分子式: C14H18N4O3S
• 平均质量: 322.38272
• 单一同位素质量: 322.10996146
• SMILES: c1(c(nc(cc1)OC)OC)C(=O)NCCSc1n(ccn1)C
• Canonical SMILES: COc1nc(OC)ccc1C(=O)NCCSc1nccn1C
• InChI: InChI=1S/C14H18N4O3S/c1-18-8-6-16-14(18)22-9-7-15-12(19)10-4-5-11(20-2)17-13(10)21-3/h4-6,8H,7,9H2,1-3H3,(H,15,19)
• InChIKey: RDCWJACIXUXUGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethoxy-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}pyridine-3-carboxamide
• IUPAC传统名: 2,6-dimethoxy-N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}pyridine-3-carboxamide
• 别名: 2,6-dimethoxy-N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.322214
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4855275
• LogD (pH = 7.4): 1.6602839
• Log P: 1.6631709
• 摩尔折射率: 85.8055 cm^3
• 极化性: 32.28652 Å^3
• 极化表面积: 78.27 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: 2.39
• LOG S: -3.59
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 7