N-[(1-methanesulfonylpiperidin-3-yl)methyl]-6-methyl-2-propylpyrimidin-4-amine

• ChemBase编号: 777012
• 分子式: C15H26N4O2S
• 平均质量: 326.45754
• 单一同位素质量: 326.17764709
• SMILES: S(=O)(=O)(N1CC(CNc2nc(nc(c2)C)CCC)CCC1)C
• Canonical SMILES: CCCc1nc(NCC2CCCN(C2)S(=O)(=O)C)cc(n1)C
• InChI: InChI=1S/C15H26N4O2S/c1-4-6-14-17-12(2)9-15(18-14)16-10-13-7-5-8-19(11-13)22(3,20)21/h9,13H,4-8,10-11H2,1-3H3,(H,16,17,18)
• InChIKey: HKNHHKJEVPWTPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methanesulfonylpiperidin-3-yl)methyl]-6-methyl-2-propylpyrimidin-4-amine
• IUPAC传统名: N-[(1-methanesulfonylpiperidin-3-yl)methyl]-6-methyl-2-propylpyrimidin-4-amine
• 别名: 6-methyl-N-{[1-(methylsulfonyl)piperidin-3-yl]methyl}-2-propylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.04826352
• LogD (pH = 7.4): 1.3337561
• Log P: 1.4572448
• 摩尔折射率: 89.7159 cm^3
• 极化性: 34.383087 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: 4
• 质子供体: 1
• Log P: 2.43
• LOG S: -3.66
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5