4-hydroxy-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 377139
• 分子式: C18H15N7O2S
• 平均质量: 393.4224
• 单一同位素质量: 393.10079376
• SMILES: c1(c(nc(nc1)Cn1ncnc1)O)C(=O)NCc1sc(nc1)c1ccccc1
• Canonical SMILES: O=C(c1cnc(nc1O)Cn1cncn1)NCc1cnc(s1)c1ccccc1
• InChI: InChI=1S/C18H15N7O2S/c26-16(14-8-20-15(24-17(14)27)9-25-11-19-10-23-25)21-6-13-7-22-18(28-13)12-4-2-1-3-5-12/h1-5,7-8,10-11H,6,9H2,(H,21,26)(H,20,24,27)
• InChIKey: ZDOVUPRIYYQNBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]-2-(1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.769818
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.370481
• LogD (pH = 7.4): 2.370744
• Log P: 2.3709292
• 摩尔折射率: 125.8993 cm^3
• 极化性: 38.818077 Å^3
• 极化表面积: 118.71 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: 7
• 质子供体: 2
• Log P: 1.59
• LOG S: -3.43
• 极化表面积: 118.71 Å^2
• 可自由旋转的化学键: 6