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

• ChemBase编号: 782774
• 分子式: C18H23N7O2
• 平均质量: 369.42092
• 单一同位素质量: 369.19132301
• SMILES: c12c(nc(nc1N1CCC(c3nc(nc(c3)O)C)CC1)COC)n(nc2)C
• Canonical SMILES: COCc1nc(N2CCC(CC2)c2cc(O)nc(n2)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C18H23N7O2/c1-11-20-14(8-16(26)21-11)12-4-6-25(7-5-12)18-13-9-19-24(2)17(13)22-15(23-18)10-27-3/h8-9,12H,4-7,10H2,1-3H3,(H,20,21,26)
• InChIKey: JAQVVNKMSPXDJM-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-4-yl}-2-methylpyrimidin-4-ol
• IUPAC传统名: 6-{1-[6-(methoxymethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]piperidin-4-yl}-2-methylpyrimidin-4-ol
• 别名: 6-{1-[6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-4-piperidinyl}-2-methyl-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 12.693321
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 2.2972057
• LogD (pH = 7.4): 2.2980118
• Log P: 2.2980242
• 摩尔折射率: 113.6967 cm^3
• 极化性: 38.076855 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: -1.25
• LOG S: -2.14
• 极化表面积: 102.08 Å^2
• 可自由旋转的化学键: 4