4-hydroxy-N-(1H-imidazol-2-ylmethyl)-N-methyl-2-(phenoxymethyl)pyrimidine-5-carboxamide

• ChemBase编号: 864053
• 分子式: C17H17N5O3
• 平均质量: 339.34858
• 单一同位素质量: 339.13313943
• SMILES: c1(C(=O)N(Cc2ncc[nH]2)C)c(nc(nc1)COc1ccccc1)O
• Canonical SMILES: CN(C(=O)c1cnc(nc1O)COc1ccccc1)Cc1ncc[nH]1
• InChI: InChI=1S/C17H17N5O3/c1-22(10-14-18-7-8-19-14)17(24)13-9-20-15(21-16(13)23)11-25-12-5-3-2-4-6-12/h2-9H,10-11H2,1H3,(H,18,19)(H,20,21,23)
• InChIKey: RJVCAIWLSDQCQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-(1H-imidazol-2-ylmethyl)-N-methyl-2-(phenoxymethyl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-(1H-imidazol-2-ylmethyl)-N-methyl-2-(phenoxymethyl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-(1H-imidazol-2-ylmethyl)-N-methyl-2-(phenoxymethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.560021
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.3653407
• LogD (pH = 7.4): 1.9989961
• Log P: 2.0249336
• 摩尔折射率: 91.3694 cm^3
• 极化性: 34.228073 Å^3
• 极化表面积: 104.23 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: -0.17
• LOG S: -2.84
• 极化表面积: 104.23 Å^2
• 可自由旋转的化学键: 6