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

• ChemBase编号: 448702
• 分子式: C14H19N5OS
• 平均质量: 305.39856
• 单一同位素质量: 305.13103125
• SMILES: c1(c(nc[nH]1)C)CSCCNC(=O)c1cnc(nc1)CC
• Canonical SMILES: CCc1ncc(cn1)C(=O)NCCSCc1[nH]cnc1C
• InChI: InChI=1S/C14H19N5OS/c1-3-13-16-6-11(7-17-13)14(20)15-4-5-21-8-12-10(2)18-9-19-12/h6-7,9H,3-5,8H2,1-2H3,(H,15,20)(H,18,19)
• InChIKey: JELSKGQGFFNGEH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.146925
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5422833
• LogD (pH = 7.4): 0.26724702
• Log P: 0.31843802
• 摩尔折射率: 85.3142 cm^3
• 极化性: 31.76303 Å^3
• 极化表面积: 83.56 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: 4
• 质子供体: 2
• Log P: 0.38
• LOG S: -1.75
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 7