N-[(4-cyanophenyl)methyl]-6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 458571
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: c12c(cnn1cc(cn2)CN(CC)CC)C(=O)NCc1ccc(C#N)cc1
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)NCc1ccc(cc1)C#N)CC
• InChI: InChI=1S/C20H22N6O/c1-3-25(4-2)13-17-11-22-19-18(12-24-26(19)14-17)20(27)23-10-16-7-5-15(9-21)6-8-16/h5-8,11-12,14H,3-4,10,13H2,1-2H3,(H,23,27)
• InChIKey: YWKGDSPTEZEREH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-cyanophenyl)methyl]-6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-[(4-cyanophenyl)methyl]-6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: N-(4-cyanobenzyl)-6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.740644
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.86186314
• LogD (pH = 7.4): 0.8985422
• Log P: 1.962871
• 摩尔折射率: 116.1228 cm^3
• 极化性: 39.222225 Å^3
• 极化表面积: 86.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.44
• LOG S: -4.19
• 极化表面积: 86.32 Å^2
• 可自由旋转的化学键: 7