5-methanesulfonyl-2-methyl-4-[3-(pyridine-3-carbonyl)piperidin-1-yl]pyrimidine

• ChemBase编号: 441780
• 分子式: C17H20N4O3S
• 平均质量: 360.4307
• 单一同位素质量: 360.12561152
• SMILES: c1(c(S(=O)(=O)C)cnc(n1)C)N1CC(C(=O)c2cnccc2)CCC1
• Canonical SMILES: Cc1ncc(c(n1)N1CCCC(C1)C(=O)c1cccnc1)S(=O)(=O)C
• InChI: InChI=1S/C17H20N4O3S/c1-12-19-10-15(25(2,23)24)17(20-12)21-8-4-6-14(11-21)16(22)13-5-3-7-18-9-13/h3,5,7,9-10,14H,4,6,8,11H2,1-2H3
• InChIKey: BJGYDPHBJJWZNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methanesulfonyl-2-methyl-4-[3-(pyridine-3-carbonyl)piperidin-1-yl]pyrimidine
• IUPAC传统名: 5-methanesulfonyl-2-methyl-4-[3-(pyridine-3-carbonyl)piperidin-1-yl]pyrimidine
• 别名: {1-[2-methyl-5-(methylsulfonyl)pyrimidin-4-yl]piperidin-3-yl}(pyridin-3-yl)methanone

理论计算性质

JChem

• Acid pKa: 15.719007
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.8337497
• LogD (pH = 7.4): 0.84165895
• Log P: 0.8417608
• 摩尔折射率: 95.9805 cm^3
• 极化性: 36.541183 Å^3
• 极化表面积: 93.12 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: 6
• 质子供体: 0
• Log P: -0.19
• LOG S: -3.52
• 极化表面积: 93.12 Å^2
• 可自由旋转的化学键: 4