7-methyl-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}pyrazolo[1,5-a]pyrimidine-6-carboxamide

• ChemBase编号: 823854
• 分子式: C15H17N7O
• 平均质量: 311.34178
• 单一同位素质量: 311.1494582
• SMILES: c1(c(n2c(nc1)ccn2)C)C(=O)NCc1nn2c(c1)CNCC2
• Canonical SMILES: O=C(c1cnc2n(c1C)ncc2)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C15H17N7O/c1-10-13(9-17-14-2-3-19-22(10)14)15(23)18-7-11-6-12-8-16-4-5-21(12)20-11/h2-3,6,9,16H,4-5,7-8H2,1H3,(H,18,23)
• InChIKey: LJCZBYFQRGZPTJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.517679
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.6274824
• LogD (pH = 7.4): -0.95912135
• Log P: -0.53251964
• 摩尔折射率: 107.0487 cm^3
• 极化性: 31.508636 Å^3
• 极化表面积: 89.14 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: 2
• Log P: -0.99
• LOG S: -1.94
• 极化表面积: 89.14 Å^2
• 可自由旋转的化学键: 3