6-[3-(2,5-difluorobenzoyl)piperidin-1-yl]-N-ethyl-N-methylpyrimidin-4-amine

• ChemBase编号: 427191
• 分子式: C19H22F2N4O
• 平均质量: 360.4009864
• 单一同位素质量: 360.17616778
• SMILES: c1(C(=O)C2CN(c3cc(ncn3)N(CC)C)CCC2)c(ccc(c1)F)F
• Canonical SMILES: CCN(c1ncnc(c1)N1CCCC(C1)C(=O)c1cc(F)ccc1F)C
• InChI: InChI=1S/C19H22F2N4O/c1-3-24(2)17-10-18(23-12-22-17)25-8-4-5-13(11-25)19(26)15-9-14(20)6-7-16(15)21/h6-7,9-10,12-13H,3-5,8,11H2,1-2H3
• InChIKey: QIBGECHQQMYISB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(2,5-difluorobenzoyl)piperidin-1-yl]-N-ethyl-N-methylpyrimidin-4-amine
• IUPAC传统名: 6-[3-(2,5-difluorobenzoyl)piperidin-1-yl]-N-ethyl-N-methylpyrimidin-4-amine
• 别名: (2,5-difluorophenyl)(1-{6-[ethyl(methyl)amino]pyrimidin-4-yl}piperidin-3-yl)methanone

理论计算性质

JChem

• Acid pKa: 15.201002
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6851323
• LogD (pH = 7.4): 3.9344912
• Log P: 4.0802073
• 摩尔折射率: 99.4329 cm^3
• 极化性: 35.684036 Å^3
• 极化表面积: 49.33 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: 3
• 质子供体: 0
• Log P: 3.29
• LOG S: -4.64
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5