6-[(diethylamino)methyl]-N-{imidazo[1,2-a]pyridin-3-ylmethyl}pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 756133
• 分子式: C20H23N7O
• 平均质量: 377.44292
• 单一同位素质量: 377.19640839
• SMILES: c12c(cnn1cc(cn2)CN(CC)CC)C(=O)NCc1n2c(nc1)cccc2
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)NCc1cnc2n1cccc2)CC
• InChI: InChI=1S/C20H23N7O/c1-3-25(4-2)13-15-9-22-19-17(12-24-27(19)14-15)20(28)23-11-16-10-21-18-7-5-6-8-26(16)18/h5-10,12,14H,3-4,11,13H2,1-2H3,(H,23,28)
• InChIKey: WJLPJARLGRIRMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(diethylamino)methyl]-N-{imidazo[1,2-a]pyridin-3-ylmethyl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: 6-[(diethylamino)methyl]-N-{imidazo[1,2-a]pyridin-3-ylmethyl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: 6-[(diethylamino)methyl]-N-(imidazo[1,2-a]pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.799002
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6517384
• LogD (pH = 7.4): -0.2769883
• Log P: 0.81307954
• 摩尔折射率: 120.1571 cm^3
• 极化性: 40.354736 Å^3
• 极化表面积: 79.83 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: 2.14
• LOG S: -3.78
• 极化表面积: 79.83 Å^2
• 可自由旋转的化学键: 7