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

• ChemBase编号: 653485
• 分子式: C20H22F3N5O
• 平均质量: 405.4167896
• 单一同位素质量: 405.17764501
• SMILES: c1(nc([nH]c(=O)c1C)c1cc(CN(Cc2c(nn(c2)C)C)C)ccc1)C(F)(F)F
• Canonical SMILES: CN(Cc1cn(nc1C)C)Cc1cccc(c1)c1nc(c(c(=O)[nH]1)C)C(F)(F)F
• InChI: InChI=1S/C20H22F3N5O/c1-12-17(20(21,22)23)24-18(25-19(12)29)15-7-5-6-14(8-15)9-27(3)10-16-11-28(4)26-13(16)2/h5-8,11H,9-10H2,1-4H3,(H,24,25,29)
• InChIKey: VCKGLSUGVPVTCC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.340692
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.535245
• LogD (pH = 7.4): 2.2018576
• Log P: 2.3961363
• 摩尔折射率: 117.5481 cm^3
• 极化性: 38.52497 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: 2.26
• LOG S: -4.09
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5