N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethyl)-2-(pyridin-4-yl)pyrimidine-5-carboxamide

• ChemBase编号: 404166
• 分子式: C17H18N6OS
• 平均质量: 354.42942
• 单一同位素质量: 354.12628023
• SMILES: c1(c(nc[nH]1)C)CSCCNC(=O)c1cnc(nc1)c1ccncc1
• Canonical SMILES: O=C(c1cnc(nc1)c1ccncc1)NCCSCc1[nH]cnc1C
• InChI: InChI=1S/C17H18N6OS/c1-12-15(23-11-22-12)10-25-7-6-19-17(24)14-8-20-16(21-9-14)13-2-4-18-5-3-13/h2-5,8-9,11H,6-7,10H2,1H3,(H,19,24)(H,22,23)
• InChIKey: NXAJPETWEPYHBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethyl)-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-(2-{[(5-methyl-3H-imidazol-4-yl)methyl]sulfanyl}ethyl)-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• 别名: N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]thio}ethyl)-2-(4-pyridinyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.093231
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.58362305
• LogD (pH = 7.4): 0.22782497
• Log P: 0.27904058
• 摩尔折射率: 109.3171 cm^3
• 极化性: 37.52139 Å^3
• 极化表面积: 96.45 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: 2
• Log P: 0.41
• LOG S: -2.13
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 7