6-{1-[6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl}-2-methylpyrimidin-4-ol

• ChemBase编号: 747809
• 分子式: C18H23N7O2
• 平均质量: 369.42092
• 单一同位素质量: 369.19132301
• SMILES: c12c(N3CC(c4nc(nc(c4)O)C)CCC3)nc(nc1n(nc2)C)COC
• Canonical SMILES: COCc1nc(N2CCCC(C2)c2cc(O)nc(n2)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C18H23N7O2/c1-11-20-14(7-16(26)21-11)12-5-4-6-25(9-12)18-13-8-19-24(2)17(13)22-15(23-18)10-27-3/h7-8,12H,4-6,9-10H2,1-3H3,(H,20,21,26)
• InChIKey: RXKAPNVZITXJLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1-[6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl}-2-methylpyrimidin-4-ol
• IUPAC传统名: 6-{1-[6-(methoxymethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl}-2-methylpyrimidin-4-ol
• 别名: 6-{1-[6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-3-piperidinyl}-2-methyl-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 12.671283
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 2.4431648
• LogD (pH = 7.4): 2.4439516
• Log P: 2.4439638
• 摩尔折射率: 113.5427 cm^3
• 极化性: 38.076466 Å^3
• 极化表面积: 102.08 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: 7
• 质子供体: 1
• Log P: -1.24
• LOG S: -2.14
• 极化表面积: 102.08 Å^2
• 可自由旋转的化学键: 4