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

• ChemBase编号: 782989
• 分子式: C18H22F2N4O2S
• 平均质量: 396.4546864
• 单一同位素质量: 396.1431534
• SMILES: c1(S(=O)(=O)C)c(nc(nc1)NCc1c(c(c(cc1)C)F)F)C1CNCCC1
• Canonical SMILES: Cc1ccc(c(c1F)F)CNc1ncc(c(n1)C1CCCNC1)S(=O)(=O)C
• InChI: InChI=1S/C18H22F2N4O2S/c1-11-5-6-12(16(20)15(11)19)9-22-18-23-10-14(27(2,25)26)17(24-18)13-4-3-7-21-8-13/h5-6,10,13,21H,3-4,7-9H2,1-2H3,(H,22,23,24)
• InChIKey: QPYAWTRWEFCOQU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.508052
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1789058
• LogD (pH = 7.4): 0.07542353
• Log P: 1.955762
• 摩尔折射率: 101.8214 cm^3
• 极化性: 38.222523 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: 1.08
• LOG S: -2.0
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 5