5-fluoro-6-methyl-2-[2-(thiomorpholin-4-ylmethyl)phenyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 493297
• 分子式: C16H18FN3OS
• 平均质量: 319.3970232
• 单一同位素质量: 319.11546143
• SMILES: c1([nH]c(=O)c(c(n1)C)F)c1c(CN2CCSCC2)cccc1
• Canonical SMILES: Cc1nc([nH]c(=O)c1F)c1ccccc1CN1CCSCC1
• InChI: InChI=1S/C16H18FN3OS/c1-11-14(17)16(21)19-15(18-11)13-5-3-2-4-12(13)10-20-6-8-22-9-7-20/h2-5H,6-10H2,1H3,(H,18,19,21)
• InChIKey: HBURWPZZYKXCMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-6-methyl-2-[2-(thiomorpholin-4-ylmethyl)phenyl]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-fluoro-6-methyl-2-[2-(thiomorpholin-4-ylmethyl)phenyl]-3H-pyrimidin-4-one
• 别名: 5-fluoro-6-methyl-2-[2-(thiomorpholin-4-ylmethyl)phenyl]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 7.228244
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.3510465
• LogD (pH = 7.4): 1.1243196
• Log P: 1.2200803
• 摩尔折射率: 89.945 cm^3
• 极化性: 33.254513 Å^3
• 极化表面积: 44.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.71
• LOG S: -2.99
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3