N-{[5-(dimethylcarbamoyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 644972
• 分子式: C19H24N8O2
• 平均质量: 396.44626
• 单一同位素质量: 396.20222205
• SMILES: c12n(ncc1C(=O)NCc1nn3c(c1)CN(C(=O)N(C)C)CC3)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)c(cn2)C(=O)NCc1cc2n(n1)CCN(C2)C(=O)N(C)C
• InChI: InChI=1S/C19H24N8O2/c1-12-7-13(2)27-17(22-12)16(10-21-27)18(28)20-9-14-8-15-11-25(19(29)24(3)4)5-6-26(15)23-14/h7-8,10H,5-6,9,11H2,1-4H3,(H,20,28)
• InChIKey: NIQNCWZXDQYHFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(dimethylcarbamoyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-{[5-(dimethylcarbamoyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: N-({5-[(dimethylamino)carbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}methyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.625339
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.67743295
• LogD (pH = 7.4): -0.6774033
• Log P: -0.6774006
• 摩尔折射率: 129.6762 cm^3
• 极化性: 39.73811 Å^3
• 极化表面积: 100.66 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.61
• LOG S: -2.61
• 极化表面积: 100.66 Å^2
• 可自由旋转的化学键: 3