N-ethyl-4-hydroxy-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 671973
• 分子式: C18H20N6O4
• 平均质量: 384.3892
• 单一同位素质量: 384.15460315
• SMILES: c1(C(=O)N(CC(c2cc(O)ccc2)O)CC)c(nc(nc1)Cn1ncnc1)O
• Canonical SMILES: CCN(C(=O)c1cnc(nc1O)Cn1cncn1)CC(c1cccc(c1)O)O
• InChI: InChI=1S/C18H20N6O4/c1-2-23(8-15(26)12-4-3-5-13(25)6-12)18(28)14-7-20-16(22-17(14)27)9-24-11-19-10-21-24/h3-7,10-11,15,25-26H,2,8-9H2,1H3,(H,20,22,27)
• InChIKey: AVZJFTXZZJRSFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.344964
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): 1.236225
• LogD (pH = 7.4): 1.2316179
• Log P: 1.2365001
• 摩尔折射率: 113.3939 cm^3
• 极化性: 37.553814 Å^3
• 极化表面积: 137.49 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: 8
• 质子供体: 3
• Log P: -1.27
• LOG S: -1.65
• 极化表面积: 137.49 Å^2
• 可自由旋转的化学键: 7