2-[(2,6-dichlorophenyl)methyl]-4-hydroxy-N-[3-(methylsulfanyl)propyl]pyrimidine-5-carboxamide

• ChemBase编号: 722545
• 分子式: C16H17Cl2N3O2S
• 平均质量: 386.29608
• 单一同位素质量: 385.04185316
• SMILES: c1(c(nc(nc1)Cc1c(Cl)cccc1Cl)O)C(=O)NCCCSC
• Canonical SMILES: CSCCCNC(=O)c1cnc(nc1O)Cc1c(Cl)cccc1Cl
• InChI: InChI=1S/C16H17Cl2N3O2S/c1-24-7-3-6-19-15(22)11-9-20-14(21-16(11)23)8-10-12(17)4-2-5-13(10)18/h2,4-5,9H,3,6-8H2,1H3,(H,19,22)(H,20,21,23)
• InChIKey: REUIARAKNASCBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2,6-dichlorophenyl)methyl]-4-hydroxy-N-[3-(methylsulfanyl)propyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-[(2,6-dichlorophenyl)methyl]-4-hydroxy-N-[3-(methylsulfanyl)propyl]pyrimidine-5-carboxamide
• 别名: 2-(2,6-dichlorobenzyl)-4-hydroxy-N-[3-(methylthio)propyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.863126
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.464141
• LogD (pH = 7.4): 4.4639983
• Log P: 4.4641433
• 摩尔折射率: 99.785 cm^3
• 极化性: 37.58663 Å^3
• 极化表面积: 75.11 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: 2
• Log P: 3.52
• LOG S: -5.02
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 7