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

• ChemBase编号: 441884
• 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)c1ccc(CN2CCSCC2)cc1)C(F)(F)F
• Canonical SMILES: Cc1c(=O)[nH]c(nc1C(F)(F)F)c1ccc(cc1)CN1CCSCC1
• InChI: InChI=1S/C17H18F3N3OS/c1-11-14(17(18,19)20)21-15(22-16(11)24)13-4-2-12(3-5-13)10-23-6-8-25-9-7-23/h2-5H,6-10H2,1H3,(H,21,22,24)
• InChIKey: RWFBLQNKLRGHTJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.436304
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.35384777
• LogD (pH = 7.4): 2.0683382
• Log P: 2.3526533
• 摩尔折射率: 94.8007 cm^3
• 极化性: 34.622208 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