1-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-2-(2,5,7-trimethyl-1H-indol-3-yl)ethan-1-one

• ChemBase编号: 684798
• 分子式: C23H28N4O2
• 平均质量: 392.49402
• 单一同位素质量: 392.22122616
• SMILES: c1(c2c([nH]c1C)c(cc(c2)C)C)CC(=O)N1CC(c2nc(nc(c2)O)C)CCC1
• Canonical SMILES: Oc1nc(C)nc(c1)C1CCCN(C1)C(=O)Cc1c(C)[nH]c2c1cc(C)cc2C
• InChI: InChI=1S/C23H28N4O2/c1-13-8-14(2)23-19(9-13)18(15(3)24-23)10-22(29)27-7-5-6-17(12-27)20-11-21(28)26-16(4)25-20/h8-9,11,17,24H,5-7,10,12H2,1-4H3,(H,25,26,28)
• InChIKey: HUMGCVZRJDSJCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-2-(2,5,7-trimethyl-1H-indol-3-yl)ethan-1-one
• IUPAC传统名: 1-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-2-(2,5,7-trimethyl-1H-indol-3-yl)ethanone
• 别名: 2-methyl-6-{1-[(2,5,7-trimethyl-1H-indol-3-yl)acetyl]-3-piperidinyl}-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 11.997144
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.0670204
• LogD (pH = 7.4): 4.067021
• Log P: 4.067032
• 摩尔折射率: 115.1166 cm^3
• 极化性: 44.364975 Å^3
• 极化表面积: 82.11 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: 4
• 质子供体: 2
• Log P: 2.24
• LOG S: -3.97
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 3