4-hydroxy-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-propyl-2-(thiophen-2-yl)pyrimidine-5-carboxamide

• ChemBase编号: 645664
• 分子式: C17H19N5O2S
• 平均质量: 357.43006
• 单一同位素质量: 357.12594587
• SMILES: c1(C(=O)N(Cc2n(ccn2)C)CCC)c(nc(nc1)c1sccc1)O
• Canonical SMILES: CCCN(C(=O)c1cnc(nc1O)c1cccs1)Cc1nccn1C
• InChI: InChI=1S/C17H19N5O2S/c1-3-7-22(11-14-18-6-8-21(14)2)17(24)12-10-19-15(20-16(12)23)13-5-4-9-25-13/h4-6,8-10H,3,7,11H2,1-2H3,(H,19,20,23)
• InChIKey: YUVYYAVWIVETJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-propyl-2-(thiophen-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-[(1-methylimidazol-2-yl)methyl]-N-propyl-2-(thiophen-2-yl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-propyl-2-(2-thienyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.661713
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5271666
• LogD (pH = 7.4): 3.0798442
• Log P: 3.0983443
• 摩尔折射率: 107.2532 cm^3
• 极化性: 36.502056 Å^3
• 极化表面积: 84.14 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: 5
• 质子供体: 1
• Log P: 0.99
• LOG S: -2.65
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 6