(1-{6-ethyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperidin-4-yl)(1-methyl-1H-imidazol-2-yl)methanol

• ChemBase编号: 491144
• 分子式: C18H25N7O
• 平均质量: 355.4374
• 单一同位素质量: 355.21205846
• SMILES: c12c(nc(nc1N1CCC(C(c3n(ccn3)C)O)CC1)CC)n(nc2)C
• Canonical SMILES: CCc1nc(N2CCC(CC2)C(c2nccn2C)O)c2c(n1)n(C)nc2
• InChI: InChI=1S/C18H25N7O/c1-4-14-21-16-13(11-20-24(16)3)17(22-14)25-8-5-12(6-9-25)15(26)18-19-7-10-23(18)2/h7,10-12,15,26H,4-6,8-9H2,1-3H3
• InChIKey: MYBJTNXQQKDJNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{6-ethyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperidin-4-yl)(1-methyl-1H-imidazol-2-yl)methanol
• IUPAC传统名: (1-{6-ethyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}piperidin-4-yl)(1-methylimidazol-2-yl)methanol
• 别名: [1-(6-ethyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-4-piperidinyl](1-methyl-1H-imidazol-2-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.328667
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2571913
• LogD (pH = 7.4): 1.7308794
• Log P: 1.7406307
• 摩尔折射率: 111.9781 cm^3
• 极化性: 37.813694 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: -0.45
• LOG S: -2.72
• 极化表面积: 84.89 Å^2
• 可自由旋转的化学键: 4