N-[(3,4-difluorophenyl)methyl]-5-methanesulfonyl-4-(piperidin-3-yl)pyrimidin-2-amine

• ChemBase编号: 349483
• 分子式: C17H20F2N4O2S
• 平均质量: 382.4281064
• 单一同位素质量: 382.12750334
• SMILES: c1(S(=O)(=O)C)c(nc(nc1)NCc1cc(c(cc1)F)F)C1CNCCC1
• Canonical SMILES: Fc1ccc(cc1F)CNc1ncc(c(n1)C1CCCNC1)S(=O)(=O)C
• InChI: InChI=1S/C17H20F2N4O2S/c1-26(24,25)15-10-22-17(23-16(15)12-3-2-6-20-9-12)21-8-11-4-5-13(18)14(19)7-11/h4-5,7,10,12,20H,2-3,6,8-9H2,1H3,(H,21,22,23)
• InChIKey: OLFDMGHZEUULQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-difluorophenyl)methyl]-5-methanesulfonyl-4-(piperidin-3-yl)pyrimidin-2-amine
• IUPAC传统名: N-[(3,4-difluorophenyl)methyl]-5-methanesulfonyl-4-(piperidin-3-yl)pyrimidin-2-amine
• 别名: N-(3,4-difluorobenzyl)-5-(methylsulfonyl)-4-piperidin-3-ylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 13.592389
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.692331
• LogD (pH = 7.4): -0.43801382
• Log P: 1.4423406
• 摩尔折射率: 96.7802 cm^3
• 极化性: 36.46873 Å^3
• 极化表面积: 83.98 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: 5
• 质子供体: 2
• Log P: 0.62
• LOG S: -1.51
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 5