N-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carboxamide

• ChemBase编号: 570633
• 分子式: C16H18N6O2S
• 平均质量: 358.41812
• 单一同位素质量: 358.12119485
• SMILES: c1(nc(sc1)C)c1nc(c(C(=O)NCCn2c(ncc2)CC)cn1)O
• Canonical SMILES: CCc1nccn1CCNC(=O)c1cnc(nc1O)c1csc(n1)C
• InChI: InChI=1S/C16H18N6O2S/c1-3-13-17-4-6-22(13)7-5-18-15(23)11-8-19-14(21-16(11)24)12-9-25-10(2)20-12/h4,6,8-9H,3,5,7H2,1-2H3,(H,18,23)(H,19,21,24)
• InChIKey: RAKKXTNBNISGGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(2-ethylimidazol-1-yl)ethyl]-4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carboxamide
• 别名: N-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.597144
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.2416337
• LogD (pH = 7.4): 2.1161962
• Log P: 2.3188994
• 摩尔折射率: 104.6881 cm^3
• 极化性: 35.583115 Å^3
• 极化表面积: 105.82 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: 0.67
• LOG S: -2.38
• 极化表面积: 105.82 Å^2
• 可自由旋转的化学键: 6