N-[2-(2-ethylphenoxy)ethyl]-N,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carboxamide

• ChemBase编号: 316045
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(c(n2c(nc1)ccn2)C)C(=O)N(CCOc1c(CC)cccc1)C
• Canonical SMILES: CCc1ccccc1OCCN(C(=O)c1cnc2n(c1C)ncc2)C
• InChI: InChI=1S/C19H22N4O2/c1-4-15-7-5-6-8-17(15)25-12-11-22(3)19(24)16-13-20-18-9-10-21-23(18)14(16)2/h5-10,13H,4,11-12H2,1-3H3
• InChIKey: KKEGUMPSGODBJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-ethylphenoxy)ethyl]-N,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carboxamide
• IUPAC传统名: N-[2-(2-ethylphenoxy)ethyl]-N,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carboxamide
• 别名: N-[2-(2-ethylphenoxy)ethyl]-N,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7525277
• LogD (pH = 7.4): 2.7525656
• Log P: 2.752566
• 摩尔折射率: 107.9895 cm^3
• 极化性: 36.39181 Å^3
• 极化表面积: 59.73 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: 0
• Log P: 3.41
• LOG S: -4.58
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 6