5-methyl-2-(3-{[methyl(pyridin-2-ylmethyl)amino]methyl}phenyl)-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 843166
• 分子式: C20H19F3N4O
• 平均质量: 388.3862696
• 单一同位素质量: 388.15109591
• SMILES: c1(nc([nH]c(=O)c1C)c1cc(CN(Cc2ncccc2)C)ccc1)C(F)(F)F
• Canonical SMILES: CN(Cc1ccccn1)Cc1cccc(c1)c1nc(c(c(=O)[nH]1)C)C(F)(F)F
• InChI: InChI=1S/C20H19F3N4O/c1-13-17(20(21,22)23)25-18(26-19(13)28)15-7-5-6-14(10-15)11-27(2)12-16-8-3-4-9-24-16/h3-10H,11-12H2,1-2H3,(H,25,26,28)
• InChIKey: BWVMGVBLSFUAQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.2385435
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5032334
• LogD (pH = 7.4): 2.8528898
• Log P: 2.844999
• 摩尔折射率: 101.3741 cm^3
• 极化性: 37.25449 Å^3
• 极化表面积: 57.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.43
• LOG S: -2.81
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5