1-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-2-(2-methyl-1H-indol-3-yl)ethan-1-one

• ChemBase编号: 718165
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(c([nH]c2c1cccc2)C)CC(=O)N1CC(c2nc(nc(c2)O)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1cc(O)nc(n1)C)Cc1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C21H24N4O2/c1-13-17(16-7-3-4-8-18(16)22-13)10-21(27)25-9-5-6-15(12-25)19-11-20(26)24-14(2)23-19/h3-4,7-8,11,15,22H,5-6,9-10,12H2,1-2H3,(H,23,24,26)
• InChIKey: SCPQXRZAPJXACB-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-methyl-1H-indol-3-yl)ethan-1-one
• IUPAC传统名: 1-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-2-(2-methyl-1H-indol-3-yl)ethanone
• 别名: 2-methyl-6-{1-[(2-methyl-1H-indol-3-yl)acetyl]-3-piperidinyl}-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 11.997127
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.067407
• LogD (pH = 7.4): 3.0674074
• Log P: 3.067418
• 摩尔折射率: 105.0342 cm^3
• 极化性: 40.835556 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: 1.32
• LOG S: -2.98
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 3