5-({3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl}methyl)-N-(propan-2-yl)pyrimidin-2-amine

• ChemBase编号: 571974
• 分子式: C21H28F2N4
• 平均质量: 374.4706264
• 单一同位素质量: 374.22820336
• SMILES: c1(ncc(CN2CC(CCc3c(cc(cc3)F)F)CCC2)cn1)NC(C)C
• Canonical SMILES: CC(Nc1ncc(cn1)CN1CCCC(C1)CCc1ccc(cc1F)F)C
• InChI: InChI=1S/C21H28F2N4/c1-15(2)26-21-24-11-17(12-25-21)14-27-9-3-4-16(13-27)5-6-18-7-8-19(22)10-20(18)23/h7-8,10-12,15-16H,3-6,9,13-14H2,1-2H3,(H,24,25,26)
• InChIKey: OOWILWJSTVTCIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl}methyl)-N-(propan-2-yl)pyrimidin-2-amine
• IUPAC传统名: 5-({3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl}methyl)-N-isopropylpyrimidin-2-amine
• 别名: 5-({3-[2-(2,4-difluorophenyl)ethyl]-1-piperidinyl}methyl)-N-isopropyl-2-pyrimidinamine

理论计算性质

JChem

• 极化性: 39.565563 Å^3
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.503524
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6964761
• LogD (pH = 7.4): 3.4664423
• Log P: 4.4397635
• 摩尔折射率: 106.9156 cm^3

Provided by Chembridge

• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 1
• Log P: 4.24
• LOG S: -4.54