2-(2-ethyl-1H-1,3-benzodiazol-1-yl)-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}butanamide

• ChemBase编号: 512309
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: n1(c(nc2c1cccc2)CC)C(C(=O)NCc1c2n(nc1)cccn2)CC
• Canonical SMILES: CCc1nc2c(n1C(C(=O)NCc1cnn3c1nccc3)CC)cccc2
• InChI: InChI=1S/C20H22N6O/c1-3-16(26-17-9-6-5-8-15(17)24-18(26)4-2)20(27)22-12-14-13-23-25-11-7-10-21-19(14)25/h5-11,13,16H,3-4,12H2,1-2H3,(H,22,27)
• InChIKey: LDSJZBILQMQVQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethyl-1H-1,3-benzodiazol-1-yl)-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}butanamide
• IUPAC传统名: 2-(2-ethyl-1,3-benzodiazol-1-yl)-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}butanamide
• 别名: 2-(2-ethyl-1H-benzimidazol-1-yl)-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)butanamide

理论计算性质

JChem

• Acid pKa: 14.039579
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1568062
• LogD (pH = 7.4): 2.6823373
• Log P: 2.696984
• 摩尔折射率: 113.0824 cm^3
• 极化性: 40.311886 Å^3
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.25
• LOG S: -4.87
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 6