5-methanesulfonyl-2-methyl-4-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]pyrimidine

• ChemBase编号: 559462
• 分子式: C15H24N4O2S
• 平均质量: 324.44166
• 单一同位素质量: 324.16199703
• SMILES: c1(N2CC(N3C(C)CCCC3)C2)c(S(=O)(=O)C)cnc(n1)C
• Canonical SMILES: CC1CCCCN1C1CN(C1)c1nc(C)ncc1S(=O)(=O)C
• InChI: InChI=1S/C15H24N4O2S/c1-11-6-4-5-7-19(11)13-9-18(10-13)15-14(22(3,20)21)8-16-12(2)17-15/h8,11,13H,4-7,9-10H2,1-3H3
• InChIKey: XAAFNZFXUDDPOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methanesulfonyl-2-methyl-4-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]pyrimidine
• IUPAC传统名: 5-methanesulfonyl-2-methyl-4-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]pyrimidine
• 别名: 2-methyl-4-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]-5-(methylsulfonyl)pyrimidine

理论计算性质

JChem

• Acid pKa: 19.5446
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.85295093
• LogD (pH = 7.4): 1.3230435
• Log P: 1.3339905
• 摩尔折射率: 88.3735 cm^3
• 极化性: 34.090714 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.54
• LOG S: -2.54
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3