4-hydroxy-N-{[3-(pyrrolidin-1-yl)phenyl]methyl}-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 460001
• 分子式: C19H21N7O2
• 平均质量: 379.41574
• 单一同位素质量: 379.17567295
• SMILES: c1(c(nc(nc1)Cn1ncnc1)O)C(=O)NCc1cc(N2CCCC2)ccc1
• Canonical SMILES: O=C(c1cnc(nc1O)Cn1cncn1)NCc1cccc(c1)N1CCCC1
• InChI: InChI=1S/C19H21N7O2/c27-18(16-10-21-17(24-19(16)28)11-26-13-20-12-23-26)22-9-14-4-3-5-15(8-14)25-6-1-2-7-25/h3-5,8,10,12-13H,1-2,6-7,9,11H2,(H,22,27)(H,21,24,28)
• InChIKey: LNQVNHQYVUIHMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.776245
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.0455978
• LogD (pH = 7.4): 2.1377897
• Log P: 2.139292
• 摩尔折射率: 117.7748 cm^3
• 极化性: 38.523422 Å^3
• 极化表面积: 109.06 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: 6
• 质子供体: 2
• Log P: 0.77
• LOG S: -2.62
• 极化表面积: 109.06 Å^2
• 可自由旋转的化学键: 6