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

• ChemBase编号: 621092
• 分子式: C12H20N4O3S
• 平均质量: 300.3772
• 单一同位素质量: 300.12561152
• SMILES: S(=O)(=O)(N1CC(CNc2ncnc(c2)OC)CCC1)C
• Canonical SMILES: COc1ncnc(c1)NCC1CCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C12H20N4O3S/c1-19-12-6-11(14-9-15-12)13-7-10-4-3-5-16(8-10)20(2,17)18/h6,9-10H,3-5,7-8H2,1-2H3,(H,13,14,15)
• InChIKey: QLIFATPPIKSERA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.662266
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.28959578
• LogD (pH = 7.4): -0.1966723
• Log P: -0.19534586
• 摩尔折射率: 78.0488 cm^3
• 极化性: 29.751501 Å^3
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.33
• LOG S: -2.53
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 4