6-{1-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]piperidin-3-yl}-2-methylpyrimidin-4-ol

• ChemBase编号: 700805
• 分子式: C20H23FN4O
• 平均质量: 354.4212232
• 单一同位素质量: 354.1855896
• SMILES: c1([nH]c2c(c1C)cc(cc2)F)CN1CC(c2nc(nc(c2)O)C)CCC1
• Canonical SMILES: Fc1ccc2c(c1)c(C)c([nH]2)CN1CCCC(C1)c1cc(O)nc(n1)C
• InChI: InChI=1S/C20H23FN4O/c1-12-16-8-15(21)5-6-17(16)24-19(12)11-25-7-3-4-14(10-25)18-9-20(26)23-13(2)22-18/h5-6,8-9,14,24H,3-4,7,10-11H2,1-2H3,(H,22,23,26)
• InChIKey: FPAZLWNNEFXGIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]piperidin-3-yl}-2-methylpyrimidin-4-ol
• IUPAC传统名: 6-{1-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]piperidin-3-yl}-2-methylpyrimidin-4-ol
• 别名: 6-{1-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-3-piperidinyl}-2-methyl-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 12.673364
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3230332
• LogD (pH = 7.4): 3.1146324
• Log P: 4.039945
• 摩尔折射率: 100.6391 cm^3
• 极化性: 38.883205 Å^3
• 极化表面积: 65.04 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: 1.71
• LOG S: -2.24
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 3