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

• ChemBase编号: 470299
• 分子式: C21H23F2N5O
• 平均质量: 399.4370264
• 单一同位素质量: 399.18706682
• SMILES: c1(nc(cc(=O)[nH]1)C(F)F)c1c(CN2CCC(Cn3cncc3)CC2)cccc1
• Canonical SMILES: FC(c1cc(=O)[nH]c(n1)c1ccccc1CN1CCC(CC1)Cn1cncc1)F
• InChI: InChI=1S/C21H23F2N5O/c22-20(23)18-11-19(29)26-21(25-18)17-4-2-1-3-16(17)13-27-8-5-15(6-9-27)12-28-10-7-24-14-28/h1-4,7,10-11,14-15,20H,5-6,8-9,12-13H2,(H,25,26,29)
• InChIKey: LBZSYMINDBRDSI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.375082
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6328279
• LogD (pH = 7.4): 0.34106344
• Log P: 1.2165078
• 摩尔折射率: 108.3843 cm^3
• 极化性: 39.936947 Å^3
• 极化表面积: 62.52 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: 1.01
• LOG S: -2.98
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5