6-(2-chlorophenyl)-2-[4-(thiomorpholin-4-ylmethyl)phenyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 651390
• 分子式: C21H20ClN3OS
• 平均质量: 397.921
• 单一同位素质量: 397.10156096
• SMILES: c1(nc([nH]c(=O)c1)c1ccc(CN2CCSCC2)cc1)c1c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1c1cc(=O)[nH]c(n1)c1ccc(cc1)CN1CCSCC1
• InChI: InChI=1S/C21H20ClN3OS/c22-18-4-2-1-3-17(18)19-13-20(26)24-21(23-19)16-7-5-15(6-8-16)14-25-9-11-27-12-10-25/h1-8,13H,9-12,14H2,(H,23,24,26)
• InChIKey: MJXJUXPAGOZJNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-chlorophenyl)-2-[4-(thiomorpholin-4-ylmethyl)phenyl]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-(2-chlorophenyl)-2-[4-(thiomorpholin-4-ylmethyl)phenyl]-3H-pyrimidin-4-one
• 别名: 6-(2-chlorophenyl)-2-[4-(thiomorpholin-4-ylmethyl)phenyl]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.863891
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0503526
• LogD (pH = 7.4): 2.8034024
• Log P: 3.1711254
• 摩尔折射率: 114.4109 cm^3
• 极化性: 43.24031 Å^3
• 极化表面积: 44.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.87
• LOG S: -5.4
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4