N-{3-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-3-oxopropyl}-N-methylmethanesulfonamide

• ChemBase编号: 774174
• 分子式: C15H24N4O4S
• 平均质量: 356.44046
• 单一同位素质量: 356.15182627
• SMILES: S(=O)(=O)(N(CCC(=O)N1CC(c2nc(nc(c2)O)C)CCC1)C)C
• Canonical SMILES: O=C(N1CCCC(C1)c1cc(O)nc(n1)C)CCN(S(=O)(=O)C)C
• InChI: InChI=1S/C15H24N4O4S/c1-11-16-13(9-14(20)17-11)12-5-4-7-19(10-12)15(21)6-8-18(2)24(3,22)23/h9,12H,4-8,10H2,1-3H3,(H,16,17,20)
• InChIKey: SEWWMCNDVBQNGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-3-oxopropyl}-N-methylmethanesulfonamide
• IUPAC传统名: N-{3-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-3-oxopropyl}-N-methylmethanesulfonamide
• 别名: N-{3-[3-(6-hydroxy-2-methyl-4-pyrimidinyl)-1-piperidinyl]-3-oxopropyl}-N-methylmethanesulfonamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 11.99715
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.008541626
• LogD (pH = 7.4): 0.008542176
• Log P: 0.008553023
• 摩尔折射率: 90.0767 cm^3
• 极化性: 35.221264 Å^3
• 极化表面积: 103.7 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: 1
• Log P: -0.85
• LOG S: -2.38
• 极化表面积: 103.7 Å^2
• 可自由旋转的化学键: 4