4-[4-(3,4-difluorobenzoyl)piperidin-1-yl]-5-ethylpyrimidin-2-amine

• ChemBase编号: 774111
• 分子式: C18H20F2N4O
• 平均质量: 346.3744064
• 单一同位素质量: 346.16051772
• SMILES: n1c(N2CCC(C(=O)c3cc(c(cc3)F)F)CC2)c(cnc1N)CC
• Canonical SMILES: CCc1cnc(nc1N1CCC(CC1)C(=O)c1ccc(c(c1)F)F)N
• InChI: InChI=1S/C18H20F2N4O/c1-2-11-10-22-18(21)23-17(11)24-7-5-12(6-8-24)16(25)13-3-4-14(19)15(20)9-13/h3-4,9-10,12H,2,5-8H2,1H3,(H2,21,22,23)
• InChIKey: SXRAUTDIJCHALZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(3,4-difluorobenzoyl)piperidin-1-yl]-5-ethylpyrimidin-2-amine
• IUPAC传统名: 4-[4-(3,4-difluorobenzoyl)piperidin-1-yl]-5-ethylpyrimidin-2-amine
• 别名: [1-(2-amino-5-ethylpyrimidin-4-yl)piperidin-4-yl](3,4-difluorophenyl)methanone

理论计算性质

JChem

• Acid pKa: 16.170206
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4519217
• LogD (pH = 7.4): 3.518961
• Log P: 3.6728406
• 摩尔折射率: 94.3848 cm^3
• 极化性: 33.7832 Å^3
• 极化表面积: 72.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.09
• LOG S: -4.82
• 极化表面积: 72.11 Å^2
• 可自由旋转的化学键: 4