2-chloro-N-[2-({5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]benzamide

• ChemBase编号: 486509
• 分子式: C19H22ClN5O
• 平均质量: 371.86388
• 单一同位素质量: 371.15128803
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCCNC(=O)c1c(Cl)cccc1)CC
• Canonical SMILES: CCc1cc(NCCNC(=O)c2ccccc2Cl)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C19H22ClN5O/c1-4-14-11-17(25-18(23-14)12(2)13(3)24-25)21-9-10-22-19(26)15-7-5-6-8-16(15)20/h5-8,11,21H,4,9-10H2,1-3H3,(H,22,26)
• InChIKey: QEFNCSWROAUKSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-[2-({5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]benzamide
• IUPAC传统名: 2-chloro-N-[2-({5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]benzamide
• 别名: 2-chloro-N-{2-[(5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]ethyl}benzamide

理论计算性质

JChem

• Acid pKa: 13.594311
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1714995
• LogD (pH = 7.4): 3.1718168
• Log P: 3.1718214
• 摩尔折射率: 114.9407 cm^3
• 极化性: 38.65853 Å^3
• 极化表面积: 71.32 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: 3
• 质子供体: 2
• Log P: 3.4
• LOG S: -4.82
• 极化表面积: 71.32 Å^2
• 可自由旋转的化学键: 6