N-[(4-ethylphenyl)methyl]-6-(2-hydroxyethyl)-N-(2-methoxyethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 638867
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: c1(nn2c(c1)ncc(c2)CCO)C(=O)N(Cc1ccc(cc1)CC)CCOC
• Canonical SMILES: COCCN(C(=O)c1nn2c(c1)ncc(c2)CCO)Cc1ccc(cc1)CC
• InChI: InChI=1S/C21H26N4O3/c1-3-16-4-6-17(7-5-16)14-24(9-11-28-2)21(27)19-12-20-22-13-18(8-10-26)15-25(20)23-19/h4-7,12-13,15,26H,3,8-11,14H2,1-2H3
• InChIKey: GIEMAAHXMJIXMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethylphenyl)methyl]-6-(2-hydroxyethyl)-N-(2-methoxyethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-[(4-ethylphenyl)methyl]-6-(2-hydroxyethyl)-N-(2-methoxyethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: N-(4-ethylbenzyl)-6-(2-hydroxyethyl)-N-(2-methoxyethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.73667
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4936142
• LogD (pH = 7.4): 2.4936144
• Log P: 2.4936144
• 摩尔折射率: 119.1426 cm^3
• 极化性: 40.718346 Å^3
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.87
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 9