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

• ChemBase编号: 495941
• 分子式: C18H19N5O2S
• 平均质量: 369.44076
• 单一同位素质量: 369.12594587
• SMILES: n1c(c(C(=O)NCCSCc2c(nc[nH]2)C)cnc1c1ccccc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)c1ccccc1)NCCSCc1[nH]cnc1C
• InChI: InChI=1S/C18H19N5O2S/c1-12-15(22-11-21-12)10-26-8-7-19-17(24)14-9-20-16(23-18(14)25)13-5-3-2-4-6-13/h2-6,9,11H,7-8,10H2,1H3,(H,19,24)(H,21,22)(H,20,23,25)
• InChIKey: HZWZTYMIBAHVLZ-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-phenylpyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-(2-{[(5-methyl-3H-imidazol-4-yl)methyl]sulfanyl}ethyl)-2-phenylpyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]thio}ethyl)-2-phenylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.792847
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.6489725
• LogD (pH = 7.4): 2.4578831
• Log P: 2.5097322
• 摩尔折射率: 113.7684 cm^3
• 极化性: 39.02622 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: 2.01
• LOG S: -3.61
• 极化表面积: 103.79 Å^2
• 可自由旋转的化学键: 7