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

• ChemBase编号: 577270
• 分子式: C20H28N4O2S
• 平均质量: 388.52692
• 单一同位素质量: 388.19329716
• SMILES: c1(S(=O)(=O)C)c(nc(nc1)N(Cc1c(c(ccc1)C)C)C)C1CNCCC1
• Canonical SMILES: CN(c1ncc(c(n1)C1CCCNC1)S(=O)(=O)C)Cc1cccc(c1C)C
• InChI: InChI=1S/C20H28N4O2S/c1-14-7-5-8-17(15(14)2)13-24(3)20-22-12-18(27(4,25)26)19(23-20)16-9-6-10-21-11-16/h5,7-8,12,16,21H,6,9-11,13H2,1-4H3
• InChIKey: UPBAHMDJDITHHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.604485
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.31523997
• LogD (pH = 7.4): 0.9403545
• Log P: 2.8190453
• 摩尔折射率: 110.6646 cm^3
• 极化性: 42.393066 Å^3
• 极化表面积: 75.19 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: 1
• Log P: 2.88
• LOG S: -3.48
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5