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

• ChemBase编号: 462449
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: c1(S(=O)(=O)C)c(nc(nc1)NCc1c(ccc(c1)C)C)C1CNCCC1
• Canonical SMILES: Cc1ccc(c(c1)CNc1ncc(c(n1)C1CCCNC1)S(=O)(=O)C)C
• InChI: InChI=1S/C19H26N4O2S/c1-13-6-7-14(2)16(9-13)11-21-19-22-12-17(26(3,24)25)18(23-19)15-5-4-8-20-10-15/h6-7,9,12,15,20H,4-5,8,10-11H2,1-3H3,(H,21,22,23)
• InChIKey: VDFIRINLSYRQNN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.5874605
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.9508918
• LogD (pH = 7.4): 0.30342636
• Log P: 2.1837795
• 摩尔折射率: 106.4298 cm^3
• 极化性: 40.553185 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: 1.53
• LOG S: -2.23
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 5