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

• ChemBase编号: 851868
• 分子式: C16H19N7O
• 平均质量: 325.36836
• 单一同位素质量: 325.16510826
• SMILES: c12n(nc(c2)C)c(cc(n1)C(=O)NCc1nn2c(c1)CNCC2)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2C)C(=O)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C16H19N7O/c1-10-5-15-19-14(6-11(2)23(15)20-10)16(24)18-8-12-7-13-9-17-3-4-22(13)21-12/h5-7,17H,3-4,8-9H2,1-2H3,(H,18,24)
• InChIKey: CRAUFXVCTYQGKL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.973098
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1104126
• LogD (pH = 7.4): -0.4419019
• Log P: -0.015299126
• 摩尔折射率: 111.2682 cm^3
• 极化性: 33.26864 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: -0.54
• LOG S: -2.42
• 极化表面积: 89.14 Å^2
• 可自由旋转的化学键: 3