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

• ChemBase编号: 679611
• 分子式: C21H20FN3OS
• 平均质量: 381.4664032
• 单一同位素质量: 381.1311115
• SMILES: c1(nc(cc(=O)[nH]1)c1ccc(cc1)F)c1c(CN2CCSCC2)cccc1
• Canonical SMILES: Fc1ccc(cc1)c1cc(=O)[nH]c(n1)c1ccccc1CN1CCSCC1
• InChI: InChI=1S/C21H20FN3OS/c22-17-7-5-15(6-8-17)19-13-20(26)24-21(23-19)18-4-2-1-3-16(18)14-25-9-11-27-12-10-25/h1-8,13H,9-12,14H2,(H,23,24,26)
• InChIKey: MWZZJOZFMQTTBM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.851389
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6132785
• LogD (pH = 7.4): 2.3629498
• Log P: 2.7210796
• 摩尔折射率: 109.8225 cm^3
• 极化性: 41.015923 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: 3.25
• LOG S: -4.75
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4