2,6-dimethyl-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}pyrimidine-4-carboxamide

• ChemBase编号: 639414
• 分子式: C13H17N5OS
• 平均质量: 291.37198
• 单一同位素质量: 291.11538119
• SMILES: c1(n(ccn1)C)SCCNC(=O)c1nc(nc(c1)C)C
• Canonical SMILES: Cc1nc(C)nc(c1)C(=O)NCCSc1nccn1C
• InChI: InChI=1S/C13H17N5OS/c1-9-8-11(17-10(2)16-9)12(19)14-5-7-20-13-15-4-6-18(13)3/h4,6,8H,5,7H2,1-3H3,(H,14,19)
• InChIKey: INKRUQJVDFWHAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}pyrimidine-4-carboxamide
• IUPAC传统名: 2,6-dimethyl-N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}pyrimidine-4-carboxamide
• 别名: 2,6-dimethyl-N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}pyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.104311
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9327923
• LogD (pH = 7.4): 1.1120005
• Log P: 1.1149462
• 摩尔折射率: 79.9172 cm^3
• 极化性: 29.856415 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.35
• LOG S: -2.48
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5