N-{2-[(4-chlorophenyl)sulfanyl]ethyl}-N-(2-hydroxyethyl)-2-methylpyrimidine-5-carboxamide

• ChemBase编号: 412278
• 分子式: C16H18ClN3O2S
• 平均质量: 351.85102
• 单一同位素质量: 351.08082551
• SMILES: C(=O)(c1cnc(nc1)C)N(CCSc1ccc(Cl)cc1)CCO
• Canonical SMILES: OCCN(C(=O)c1cnc(nc1)C)CCSc1ccc(cc1)Cl
• InChI: InChI=1S/C16H18ClN3O2S/c1-12-18-10-13(11-19-12)16(22)20(6-8-21)7-9-23-15-4-2-14(17)3-5-15/h2-5,10-11,21H,6-9H2,1H3
• InChIKey: JQEGKKIIGRFJKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-chlorophenyl)sulfanyl]ethyl}-N-(2-hydroxyethyl)-2-methylpyrimidine-5-carboxamide
• IUPAC传统名: N-{2-[(4-chlorophenyl)sulfanyl]ethyl}-N-(2-hydroxyethyl)-2-methylpyrimidine-5-carboxamide
• 别名: N-{2-[(4-chlorophenyl)thio]ethyl}-N-(2-hydroxyethyl)-2-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.573594
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8674383
• LogD (pH = 7.4): 1.8674563
• Log P: 1.8674566
• 摩尔折射率: 94.3667 cm^3
• 极化性: 35.661022 Å^3
• 极化表面积: 66.32 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: 4
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.69
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 7