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

• ChemBase编号: 580471
• 分子式: C19H26N4O3S
• 平均质量: 390.49974
• 单一同位素质量: 390.17256171
• SMILES: c1(S(=O)(=O)C)c(nc(nc1)N(Cc1ccc(cc1)OC)C)C1CNCCC1
• Canonical SMILES: COc1ccc(cc1)CN(c1ncc(c(n1)C1CCCNC1)S(=O)(=O)C)C
• InChI: InChI=1S/C19H26N4O3S/c1-23(13-14-6-8-16(26-2)9-7-14)19-21-12-17(27(3,24)25)18(22-19)15-5-4-10-20-11-15/h6-9,12,15,20H,4-5,10-11,13H2,1-3H3
• InChIKey: HNIFOVURTXCYBA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.604486
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.4997543
• LogD (pH = 7.4): -0.24416104
• Log P: 1.6345313
• 摩尔折射率: 107.0454 cm^3
• 极化性: 41.39441 Å^3
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.87
• LOG S: -2.64
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 6