4-hydroxy-N-[1-(pyrazin-2-yl)propan-2-yl]-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 374532
• 分子式: C15H16N8O2
• 平均质量: 340.33994
• 单一同位素质量: 340.13962179
• SMILES: c1(C(=O)NC(Cc2nccnc2)C)c(nc(nc1)Cn1ncnc1)O
• Canonical SMILES: CC(NC(=O)c1cnc(nc1O)Cn1cncn1)Cc1cnccn1
• InChI: InChI=1S/C15H16N8O2/c1-10(4-11-5-16-2-3-18-11)21-14(24)12-6-19-13(22-15(12)25)7-23-9-17-8-20-23/h2-3,5-6,8-10H,4,7H2,1H3,(H,21,24)(H,19,22,25)
• InChIKey: MBQIRHXXOHRYBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.780208
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -0.1455545
• LogD (pH = 7.4): -0.14551307
• Log P: -0.14533457
• 摩尔折射率: 100.0874 cm^3
• 极化性: 32.708683 Å^3
• 极化表面积: 131.6 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: 2
• Log P: -1.65
• LOG S: -1.58
• 极化表面积: 131.6 Å^2
• 可自由旋转的化学键: 6