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

• ChemBase编号: 526019
• 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)c1ccc(CN(Cc2nc(c[nH]2)C)C)cc1)C(F)(F)F
• Canonical SMILES: CN(Cc1[nH]cc(n1)C)Cc1ccc(cc1)c1[nH]c(=O)c(c(n1)C(F)(F)F)C
• InChI: InChI=1S/C19H20F3N5O/c1-11-8-23-15(24-11)10-27(3)9-13-4-6-14(7-5-13)17-25-16(19(20,21)22)12(2)18(28)26-17/h4-8H,9-10H2,1-3H3,(H,23,24)(H,25,26,28)
• InChIKey: OKDMUYRZAKZJFT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.225099
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0446041
• LogD (pH = 7.4): 2.1483335
• Log P: 2.0722525
• 摩尔折射率: 100.9265 cm^3
• 极化性: 36.78896 Å^3
• 极化表面积: 73.38 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: 2
• Log P: 2.03
• LOG S: -3.78
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 5