5-methyl-2-[3-({methyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)phenyl]-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 670162
• 分子式: C19H20F3N5O
• 平均质量: 391.3902096
• 单一同位素质量: 391.16199495
• SMILES: c1(nc([nH]c(=O)c1C)c1cc(CN(Cc2cn(nc2)C)C)ccc1)C(F)(F)F
• Canonical SMILES: CN(Cc1cnn(c1)C)Cc1cccc(c1)c1nc(c(c(=O)[nH]1)C)C(F)(F)F
• InChI: InChI=1S/C19H20F3N5O/c1-12-16(19(20,21)22)24-17(25-18(12)28)15-6-4-5-13(7-15)9-26(2)10-14-8-23-27(3)11-14/h4-8,11H,9-10H2,1-3H3,(H,24,25,28)
• InChIKey: SRTIVXHVEGSULK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-2-[3-({methyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)phenyl]-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-methyl-2-[3-({methyl[(1-methylpyrazol-4-yl)methyl]amino}methyl)phenyl]-6-(trifluoromethyl)-3H-pyrimidin-4-one
• 别名: 5-methyl-2-[3-({methyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)phenyl]-6-(trifluoromethyl)pyrimidin-4(3

理论计算性质

JChem

• Acid pKa: 8.329037
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.44689202
• LogD (pH = 7.4): 2.1013768
• Log P: 2.2803922
• 摩尔折射率: 112.9566 cm^3
• 极化性: 36.77735 Å^3
• 极化表面积: 62.52 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: 2.04
• LOG S: -3.8
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5