4-(1H-imidazol-1-ylmethyl)-1-[1-methyl-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]piperidin-4-ol

• ChemBase编号: 647687
• 分子式: C18H25N7O
• 平均质量: 355.4374
• 单一同位素质量: 355.21205846
• SMILES: c12c(nc(nc1N1CCC(CC1)(Cn1cncc1)O)C(C)C)n(nc2)C
• Canonical SMILES: CC(c1nc(N2CCC(CC2)(O)Cn2cncc2)c2c(n1)n(C)nc2)C
• InChI: InChI=1S/C18H25N7O/c1-13(2)15-21-16-14(10-20-23(16)3)17(22-15)25-7-4-18(26,5-8-25)11-24-9-6-19-12-24/h6,9-10,12-13,26H,4-5,7-8,11H2,1-3H3
• InChIKey: JCFGTKDQOHUFJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazol-1-ylmethyl)-1-[1-methyl-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]piperidin-4-ol
• IUPAC传统名: 4-(imidazol-1-ylmethyl)-1-{6-isopropyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}piperidin-4-ol
• 别名: 4-(1H-imidazol-1-ylmethyl)-1-(6-isopropyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.251737
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6296619
• LogD (pH = 7.4): 1.2782193
• Log P: 1.3520904
• 摩尔折射率: 112.0283 cm^3
• 极化性: 37.81675 Å^3
• 极化表面积: 84.89 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: 5
• 质子供体: 1
• Log P: -0.43
• LOG S: -2.73
• 极化表面积: 84.89 Å^2
• 可自由旋转的化学键: 4