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

• ChemBase编号: 836092
• 分子式: C17H18F3N3OS
• 平均质量: 369.4045296
• 单一同位素质量: 369.11226787
• SMILES: c1(nc([nH]c(=O)c1C)c1cc(CN2CCSCC2)ccc1)C(F)(F)F
• Canonical SMILES: Cc1c(=O)[nH]c(nc1C(F)(F)F)c1cccc(c1)CN1CCSCC1
• InChI: InChI=1S/C17H18F3N3OS/c1-11-14(17(18,19)20)21-15(22-16(11)24)13-4-2-3-12(9-13)10-23-5-7-25-8-6-23/h2-4,9H,5-8,10H2,1H3,(H,21,22,24)
• InChIKey: NOPCBCHMHXPLFO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.358526
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5534533
• LogD (pH = 7.4): 2.2346838
• Log P: 2.4500382
• 摩尔折射率: 94.8007 cm^3
• 极化性: 34.622253 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: 2.81
• LOG S: -4.29
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3