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

• ChemBase编号: 547283
• 分子式: C15H17N7O2S
• 平均质量: 359.40618
• 单一同位素质量: 359.11644382
• SMILES: c1(c(nc(nc1)Cn1ncnc1)O)C(=O)NCCCc1c(ncs1)C
• Canonical SMILES: O=C(c1cnc(nc1O)Cn1cncn1)NCCCc1scnc1C
• InChI: InChI=1S/C15H17N7O2S/c1-10-12(25-9-19-10)3-2-4-17-14(23)11-5-18-13(21-15(11)24)6-22-8-16-7-20-22/h5,7-9H,2-4,6H2,1H3,(H,17,23)(H,18,21,24)
• InChIKey: OFTBYASIIUKFQQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.780881
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.1843915
• LogD (pH = 7.4): 1.1848071
• Log P: 1.18499
• 摩尔折射率: 104.8992 cm^3
• 极化性: 34.070328 Å^3
• 极化表面积: 118.71 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: 7
• 质子供体: 2
• Log P: -0.21
• LOG S: -2.95
• 极化表面积: 118.71 Å^2
• 可自由旋转的化学键: 7