5-({3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}methyl)-N-(propan-2-yl)pyrimidin-2-amine

• ChemBase编号: 682739
• 分子式: C21H28F2N4
• 平均质量: 374.4706264
• 单一同位素质量: 374.22820336
• SMILES: c1(ncc(CN2CC(CCc3c(F)cccc3F)CCC2)cn1)NC(C)C
• Canonical SMILES: CC(Nc1ncc(cn1)CN1CCCC(C1)CCc1c(F)cccc1F)C
• InChI: InChI=1S/C21H28F2N4/c1-15(2)26-21-24-11-17(12-25-21)14-27-10-4-5-16(13-27)8-9-18-19(22)6-3-7-20(18)23/h3,6-7,11-12,15-16H,4-5,8-10,13-14H2,1-2H3,(H,24,25,26)
• InChIKey: ZRMDVLWMNUDNHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}methyl)-N-(propan-2-yl)pyrimidin-2-amine
• IUPAC传统名: 5-({3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}methyl)-N-isopropylpyrimidin-2-amine
• 别名: 5-({3-[2-(2,6-difluorophenyl)ethyl]-1-piperidinyl}methyl)-N-isopropyl-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.503524
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7973711
• LogD (pH = 7.4): 3.5715163
• Log P: 4.4397635
• 摩尔折射率: 106.9156 cm^3
• 极化性: 39.567337 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

Provided by Chembridge

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