6-(difluoromethyl)-2-[3-({methyl[2-(2-methylpiperidin-1-yl)ethyl]amino}methyl)phenyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 769903
• 分子式: C21H28F2N4O
• 平均质量: 390.4700264
• 单一同位素质量: 390.22311798
• SMILES: n1c([nH]c(=O)cc1C(F)F)c1cc(CN(CCN2C(C)CCCC2)C)ccc1
• Canonical SMILES: CN(Cc1cccc(c1)c1nc(cc(=O)[nH]1)C(F)F)CCN1CCCCC1C
• InChI: InChI=1S/C21H28F2N4O/c1-15-6-3-4-9-27(15)11-10-26(2)14-16-7-5-8-17(12-16)21-24-18(20(22)23)13-19(28)25-21/h5,7-8,12-13,15,20H,3-4,6,9-11,14H2,1-2H3,(H,24,25,28)
• InChIKey: VSDOPKKOCNLQQQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.479876
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6771343
• LogD (pH = 7.4): 0.7989459
• Log P: 1.806797
• 摩尔折射率: 108.7737 cm^3
• 极化性: 40.621098 Å^3
• 极化表面积: 47.94 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: 2.87
• LOG S: -4.5
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6