4-hydroxy-N-(2-methoxyethyl)-N-(1,3-thiazol-2-ylmethyl)-2-(thiophen-2-yl)pyrimidine-5-carboxamide

• ChemBase编号: 691519
• 分子式: C16H16N4O3S2
• 平均质量: 376.45324
• 单一同位素质量: 376.06638239
• SMILES: c1(C(=O)N(Cc2nccs2)CCOC)c(nc(nc1)c1sccc1)O
• Canonical SMILES: COCCN(C(=O)c1cnc(nc1O)c1cccs1)Cc1nccs1
• InChI: InChI=1S/C16H16N4O3S2/c1-23-6-5-20(10-13-17-4-8-25-13)16(22)11-9-18-14(19-15(11)21)12-3-2-7-24-12/h2-4,7-9H,5-6,10H2,1H3,(H,18,19,21)
• InChIKey: KSEXMZYAFYOWCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-(2-methoxyethyl)-N-(1,3-thiazol-2-ylmethyl)-2-(thiophen-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-(2-methoxyethyl)-N-(1,3-thiazol-2-ylmethyl)-2-(thiophen-2-yl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-(2-methoxyethyl)-N-(1,3-thiazol-2-ylmethyl)-2-(2-thienyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.659941
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6406
• LogD (pH = 7.4): 2.640566
• Log P: 2.6408005
• 摩尔折射率: 106.381 cm^3
• 极化性: 36.464104 Å^3
• 极化表面积: 88.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.48
• LOG S: -3.21
• 极化表面积: 88.44 Å^2
• 可自由旋转的化学键: 7