4-hydroxy-N-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 348668
• 分子式: C15H16N8O3
• 平均质量: 356.33934
• 单一同位素质量: 356.13453641
• SMILES: c1(c(nc(nc1)Cn1ncnc1)O)C(=O)NCCc1[nH]c(=O)cc(n1)C
• Canonical SMILES: Cc1cc(=O)[nH]c(n1)CCNC(=O)c1cnc(nc1O)Cn1cncn1
• InChI: InChI=1S/C15H16N8O3/c1-9-4-13(24)21-11(20-9)2-3-17-14(25)10-5-18-12(22-15(10)26)6-23-8-16-7-19-23/h4-5,7-8H,2-3,6H2,1H3,(H,17,25)(H,18,22,26)(H,20,21,24)
• InChIKey: CKGXZJQWAKBUBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]-2-(1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.234498
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -0.3159629
• LogD (pH = 7.4): -0.3214529
• Log P: -0.3156731
• 摩尔折射率: 104.5017 cm^3
• 极化性: 33.305256 Å^3
• 极化表面积: 147.28 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: 8
• 质子供体: 3
• Log P: -1.61
• LOG S: -1.73
• 极化表面积: 151.57 Å^2
• 可自由旋转的化学键: 6