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

• ChemBase编号: 323125
• 分子式: C21H21F3N4O
• 平均质量: 402.4128496
• 单一同位素质量: 402.16674597
• SMILES: c1(nc([nH]c(=O)c1C)c1ccc(CN(Cc2nc(ccc2)C)C)cc1)C(F)(F)F
• Canonical SMILES: CN(Cc1cccc(n1)C)Cc1ccc(cc1)c1[nH]c(=O)c(c(n1)C(F)(F)F)C
• InChI: InChI=1S/C21H21F3N4O/c1-13-5-4-6-17(25-13)12-28(3)11-15-7-9-16(10-8-15)19-26-18(21(22,23)24)14(2)20(29)27-19/h4-10H,11-12H2,1-3H3,(H,26,27,29)
• InChIKey: YKHSKZJGRFBCGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.245595
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5552216
• LogD (pH = 7.4): 2.9569511
• Log P: 2.9677262
• 摩尔折射率: 105.9656 cm^3
• 极化性: 39.008842 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: 2.93
• LOG S: -3.34
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5