N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 617759
• 分子式: C16H16N6OS
• 平均质量: 340.40284
• 单一同位素质量: 340.11063016
• SMILES: c1(n(ccn1)C)SCCNC(=O)c1cnc(nc1)c1cnccc1
• Canonical SMILES: O=C(c1cnc(nc1)c1cccnc1)NCCSc1nccn1C
• InChI: InChI=1S/C16H16N6OS/c1-22-7-5-19-16(22)24-8-6-18-15(23)13-10-20-14(21-11-13)12-3-2-4-17-9-12/h2-5,7,9-11H,6,8H2,1H3,(H,18,23)
• InChIKey: HHACWTGQJPCQEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-2-(3-pyridinyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.088356
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9463182
• LogD (pH = 7.4): 1.1336268
• Log P: 1.1366777
• 摩尔折射率: 104.3275 cm^3
• 极化性: 35.68412 Å^3
• 极化表面积: 85.59 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: 5
• 质子供体: 1
• Log P: 1.05
• LOG S: -2.58
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 6