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

• ChemBase编号: 521719
• 分子式: C20H23N7O
• 平均质量: 377.44292
• 单一同位素质量: 377.19640839
• SMILES: c1(=O)n(c2c([nH]1)cccc2)C1CCN(c2c3c(nc(n2)CC)n(nc3)C)CC1
• Canonical SMILES: CCc1nc(N2CCC(CC2)n2c(=O)[nH]c3c2cccc3)c2c(n1)n(C)nc2
• InChI: InChI=1S/C20H23N7O/c1-3-17-23-18-14(12-21-25(18)2)19(24-17)26-10-8-13(9-11-26)27-16-7-5-4-6-15(16)22-20(27)28/h4-7,12-13H,3,8-11H2,1-2H3,(H,22,28)
• InChIKey: ZYEIFCJNXWBVDY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.898571
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2282677
• LogD (pH = 7.4): 3.2284005
• Log P: 3.2284036
• 摩尔折射率: 120.4731 cm^3
• 极化性: 40.20588 Å^3
• 极化表面积: 79.18 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: 1
• Log P: 0.93
• LOG S: -2.75
• 极化表面积: 84.63 Å^2
• 可自由旋转的化学键: 3