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

• ChemBase编号: 846575
• 分子式: C21H22F2N4O
• 平均质量: 384.4223864
• 单一同位素质量: 384.17616778
• SMILES: c1(nc(cc(=O)[nH]1)C(F)F)c1c(CN(Cc2ncc(cc2)CC)C)cccc1
• Canonical SMILES: CCc1ccc(nc1)CN(Cc1ccccc1c1[nH]c(=O)cc(n1)C(F)F)C
• InChI: InChI=1S/C21H22F2N4O/c1-3-14-8-9-16(24-11-14)13-27(2)12-15-6-4-5-7-17(15)21-25-18(20(22)23)10-19(28)26-21/h4-11,20H,3,12-13H2,1-2H3,(H,25,26,28)
• InChIKey: CZDATOXKUUVVIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.536215
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4904894
• LogD (pH = 7.4): 2.9220462
• Log P: 2.9866092
• 摩尔折射率: 105.7695 cm^3
• 极化性: 39.2364 Å^3
• 极化表面积: 57.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.84
• LOG S: -2.27
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6