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

• ChemBase编号: 515669
• 分子式: C19H19F2N5O
• 平均质量: 371.3838664
• 单一同位素质量: 371.15576669
• SMILES: n1c([nH]c(=O)cc1C(F)F)c1cc(CN2CC(n3cncc3)CC2)ccc1
• Canonical SMILES: FC(c1cc(=O)[nH]c(n1)c1cccc(c1)CN1CCC(C1)n1cncc1)F
• InChI: InChI=1S/C19H19F2N5O/c20-18(21)16-9-17(27)24-19(23-16)14-3-1-2-13(8-14)10-25-6-4-15(11-25)26-7-5-22-12-26/h1-3,5,7-9,12,15,18H,4,6,10-11H2,(H,23,24,27)
• InChIKey: KZNPBILYXBJOPF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.24416
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5797101
• LogD (pH = 7.4): 0.2580016
• Log P: 0.86358243
• 摩尔折射率: 98.7009 cm^3
• 极化性: 36.27641 Å^3
• 极化表面积: 62.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.6
• LOG S: -2.42
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4