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

• ChemBase编号: 613270
• 分子式: C17H18N6O2S
• 平均质量: 370.42882
• 单一同位素质量: 370.12119485
• SMILES: n1c(c(C(=O)NCCSCc2c(nc[nH]2)C)cnc1c1ncccc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)c1ccccn1)NCCSCc1[nH]cnc1C
• InChI: InChI=1S/C17H18N6O2S/c1-11-14(22-10-21-11)9-26-7-6-19-16(24)12-8-20-15(23-17(12)25)13-4-2-3-5-18-13/h2-5,8,10H,6-7,9H2,1H3,(H,19,24)(H,21,22)(H,20,23,25)
• InChIKey: JMMRYDBZOWRDAS-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-(pyridin-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-(2-{[(5-methyl-3H-imidazol-4-yl)methyl]sulfanyl}ethyl)-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]thio}ethyl)-2-pyridin-2-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.622751
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.8022637
• LogD (pH = 7.4): 1.6109127
• Log P: 1.6630782
• 摩尔折射率: 111.2395 cm^3
• 极化性: 38.156895 Å^3
• 极化表面积: 116.68 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: 6
• 质子供体: 3
• Log P: 0.93
• LOG S: -2.69
• 极化表面积: 116.68 Å^2
• 可自由旋转的化学键: 7