N-(1-benzothiophen-5-ylmethyl)-4-hydroxy-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 578335
• 分子式: C17H14N6O2S
• 平均质量: 366.39706
• 单一同位素质量: 366.08989472
• SMILES: c1(c(nc(nc1)Cn1ncnc1)O)C(=O)NCc1cc2c(scc2)cc1
• Canonical SMILES: O=C(c1cnc(nc1O)Cn1cncn1)NCc1ccc2c(c1)ccs2
• InChI: InChI=1S/C17H14N6O2S/c24-16(20-6-11-1-2-14-12(5-11)3-4-26-14)13-7-19-15(22-17(13)25)8-23-10-18-9-21-23/h1-5,7,9-10H,6,8H2,(H,20,24)(H,19,22,25)
• InChIKey: YFXOXNMXPALYST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-benzothiophen-5-ylmethyl)-4-hydroxy-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: N-(1-benzothiophen-5-ylmethyl)-4-hydroxy-2-(1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide
• 别名: N-(1-benzothien-5-ylmethyl)-4-hydroxy-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.775788
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.4208994
• LogD (pH = 7.4): 2.420935
• Log P: 2.421115
• 摩尔折射率: 109.1453 cm^3
• 极化性: 36.894016 Å^3
• 极化表面积: 105.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.73
• LOG S: -4.2
• 极化表面积: 105.82 Å^2
• 可自由旋转的化学键: 5