4-hydroxy-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-2-(3-methylphenyl)pyrimidine-5-carboxamide

• ChemBase编号: 651573
• 分子式: C18H19N5O2S
• 平均质量: 369.44076
• 单一同位素质量: 369.12594587
• SMILES: n1c(c(C(=O)NCCSc2n(ccn2)C)cnc1c1cc(ccc1)C)O
• Canonical SMILES: Cc1cccc(c1)c1ncc(c(n1)O)C(=O)NCCSc1nccn1C
• InChI: InChI=1S/C18H19N5O2S/c1-12-4-3-5-13(10-12)15-21-11-14(17(25)22-15)16(24)19-7-9-26-18-20-6-8-23(18)2/h3-6,8,10-11H,7,9H2,1-2H3,(H,19,24)(H,21,22,25)
• InChIKey: CSYFNBCJVIDZJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.791969
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.6851153
• LogD (pH = 7.4): 3.864031
• Log P: 3.8671763
• 摩尔折射率: 113.82 cm^3
• 极化性: 38.949654 Å^3
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.93
• LOG S: -4.4
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 6