N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-N,6-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 564911
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: c1(c2n(nc1)cc(cn2)C)C(=O)N(CCc1nc2c([nH]1)ccc(c2)OC)C
• Canonical SMILES: COc1ccc2c(c1)nc([nH]2)CCN(C(=O)c1cnn2c1ncc(c2)C)C
• InChI: InChI=1S/C19H20N6O2/c1-12-9-20-18-14(10-21-25(18)11-12)19(26)24(2)7-6-17-22-15-5-4-13(27-3)8-16(15)23-17/h4-5,8-11H,6-7H2,1-3H3,(H,22,23)
• InChIKey: DTOKKUFYRRGNAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-N,6-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-N,6-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: N-[2-(5-methoxy-1H-benzimidazol-2-yl)ethyl]-N,6-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.138745
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1708196
• LogD (pH = 7.4): 1.6167927
• Log P: 1.6276257
• 摩尔折射率: 111.6993 cm^3
• 极化性: 38.943 Å^3
• 极化表面积: 88.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.73
• LOG S: -4.44
• 极化表面积: 88.41 Å^2
• 可自由旋转的化学键: 5