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

• ChemBase编号: 650074
• 分子式: C20H20F2N4O
• 平均质量: 370.3958064
• 单一同位素质量: 370.16051772
• SMILES: n1c([nH]c(=O)cc1C(F)F)c1ccc(CN(CCc2ncccc2)C)cc1
• Canonical SMILES: CN(Cc1ccc(cc1)c1nc(cc(=O)[nH]1)C(F)F)CCc1ccccn1
• InChI: InChI=1S/C20H20F2N4O/c1-26(11-9-16-4-2-3-10-23-16)13-14-5-7-15(8-6-14)20-24-17(19(21)22)12-18(27)25-20/h2-8,10,12,19H,9,11,13H2,1H3,(H,24,25,27)
• InChIKey: UXWQZJLOHSXKSQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.357758
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.67414415
• LogD (pH = 7.4): 0.9805974
• Log P: 1.7531563
• 摩尔折射率: 100.8267 cm^3
• 极化性: 37.40541 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: 1.44
• LOG S: -1.83
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6