4-hydroxy-N-{3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 747078
• 分子式: C17H22N8O2
• 平均质量: 370.40898
• 单一同位素质量: 370.18657198
• SMILES: c1(c(nc(nc1)Cn1ncnc1)O)C(=O)NCCCn1c(ncc1)C(C)C
• Canonical SMILES: O=C(c1cnc(nc1O)Cn1cncn1)NCCCn1ccnc1C(C)C
• InChI: InChI=1S/C17H22N8O2/c1-12(2)15-19-5-7-24(15)6-3-4-20-16(26)13-8-21-14(23-17(13)27)9-25-11-18-10-22-25/h5,7-8,10-12H,3-4,6,9H2,1-2H3,(H,20,26)(H,21,23,27)
• InChIKey: RIKHNUQENYOPDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-{3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-[3-(2-isopropylimidazol-1-yl)propyl]-2-(1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-[3-(2-isopropyl-1H-imidazol-1-yl)propyl]-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.783042
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.12607601
• LogD (pH = 7.4): 1.0134693
• Log P: 1.1770515
• 摩尔折射率: 111.6406 cm^3
• 极化性: 36.735775 Å^3
• 极化表面积: 123.64 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -0.46
• LOG S: -2.82
• 极化表面积: 123.64 Å^2
• 可自由旋转的化学键: 8