4-hydroxy-N-(2-phenoxyethyl)-2-(thiophen-2-yl)pyrimidine-5-carboxamide

• ChemBase编号: 689537
• 分子式: C17H15N3O3S
• 平均质量: 341.3843
• 单一同位素质量: 341.08341236
• SMILES: n1c(c(C(=O)NCCOc2ccccc2)cnc1c1sccc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)c1cccs1)NCCOc1ccccc1
• InChI: InChI=1S/C17H15N3O3S/c21-16(18-8-9-23-12-5-2-1-3-6-12)13-11-19-15(20-17(13)22)14-7-4-10-24-14/h1-7,10-11H,8-9H2,(H,18,21)(H,19,20,22)
• InChIKey: XBSZKODHQXMQMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-(2-phenoxyethyl)-2-(thiophen-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-(2-phenoxyethyl)-2-(thiophen-2-yl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-(2-phenoxyethyl)-2-(2-thienyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.674534
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.6465175
• LogD (pH = 7.4): 3.6462965
• Log P: 3.6465206
• 摩尔折射率: 101.845 cm^3
• 极化性: 34.91096 Å^3
• 极化表面积: 84.34 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: 2
• Log P: 2.82
• LOG S: -4.1
• 极化表面积: 84.34 Å^2
• 可自由旋转的化学键: 6