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

• ChemBase编号: 627210
• 分子式: C16H17N5O2S2
• 平均质量: 375.46848
• 单一同位素质量: 375.08236681
• SMILES: n1c(c(C(=O)NCCSCc2c(nc[nH]2)C)cnc1c1sccc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)c1cccs1)NCCSCc1[nH]cnc1C
• InChI: InChI=1S/C16H17N5O2S2/c1-10-12(20-9-19-10)8-24-6-4-17-15(22)11-7-18-14(21-16(11)23)13-3-2-5-25-13/h2-3,5,7,9H,4,6,8H2,1H3,(H,17,22)(H,19,20)(H,18,21,23)
• InChIKey: IVSRUGDZIJHJKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.676809
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.2885895
• LogD (pH = 7.4): 2.097313
• Log P: 2.149363
• 摩尔折射率: 110.6583 cm^3
• 极化性: 37.741497 Å^3
• 极化表面积: 103.79 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: 3
• Log P: 1.62
• LOG S: -3.32
• 极化表面积: 103.79 Å^2
• 可自由旋转的化学键: 7