4-{3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl}-6-methylpyrimidin-2-amine

• ChemBase编号: 744602
• 分子式: C18H22F2N4
• 平均质量: 332.3908864
• 单一同位素质量: 332.18125316
• SMILES: n1c(N2CC(CCc3cc(c(cc3)F)F)CCC2)cc(nc1N)C
• Canonical SMILES: Cc1cc(nc(n1)N)N1CCCC(C1)CCc1ccc(c(c1)F)F
• InChI: InChI=1S/C18H22F2N4/c1-12-9-17(23-18(21)22-12)24-8-2-3-14(11-24)5-4-13-6-7-15(19)16(20)10-13/h6-7,9-10,14H,2-5,8,11H2,1H3,(H2,21,22,23)
• InChIKey: LJAJGSCPMHBSQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl}-6-methylpyrimidin-2-amine
• IUPAC传统名: 4-{3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl}-6-methylpyrimidin-2-amine
• 别名: 4-{3-[2-(3,4-difluorophenyl)ethyl]-1-piperidinyl}-6-methyl-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 17.022396
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.414908
• LogD (pH = 7.4): 3.5506139
• Log P: 4.257151
• 摩尔折射率: 93.0457 cm^3
• 极化性: 33.606476 Å^3
• 极化表面积: 55.04 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: 2
• 质子供体: 1
• Log P: 4.27
• LOG S: -5.27
• 极化表面积: 55.04 Å^2
• 可自由旋转的化学键: 4