2-{[(2-chlorophenyl)methyl]sulfanyl}-N-[(6-hydroxypyrimidin-4-yl)methyl]acetamide

• ChemBase编号: 357655
• 分子式: C14H14ClN3O2S
• 平均质量: 323.79786
• 单一同位素质量: 323.04952538
• SMILES: n1c(cc(nc1)CNC(=O)CSCc1c(Cl)cccc1)O
• Canonical SMILES: O=C(NCc1ncnc(c1)O)CSCc1ccccc1Cl
• InChI: InChI=1S/C14H14ClN3O2S/c15-12-4-2-1-3-10(12)7-21-8-14(20)16-6-11-5-13(19)18-9-17-11/h1-5,9H,6-8H2,(H,16,20)(H,17,18,19)
• InChIKey: QRLBNMSICKLVDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2-chlorophenyl)methyl]sulfanyl}-N-[(6-hydroxypyrimidin-4-yl)methyl]acetamide
• IUPAC传统名: 2-{[(2-chlorophenyl)methyl]sulfanyl}-N-[(6-hydroxypyrimidin-4-yl)methyl]acetamide
• 别名: 2-[(2-chlorobenzyl)thio]-N-[(6-hydroxypyrimidin-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.637331
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2050273
• LogD (pH = 7.4): 2.2050045
• Log P: 2.205029
• 摩尔折射率: 84.3585 cm^3
• 极化性: 32.282154 Å^3
• 极化表面积: 75.11 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: 4
• 质子供体: 2
• Log P: 2.29
• LOG S: -3.52
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 6