2,5-dimethyl-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 561065
• 分子式: C15H15N7
• 平均质量: 293.3265
• 单一同位素质量: 293.13889352
• SMILES: n12c(nc(cc1NCc1c3n(nc1)cccn3)C)cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2NCc1cnn2c1nccc2)C
• InChI: InChI=1S/C15H15N7/c1-10-6-13(22-14(19-10)7-11(2)20-22)17-8-12-9-18-21-5-3-4-16-15(12)21/h3-7,9,17H,8H2,1-2H3
• InChIKey: CCLIBPUKXUDUCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 2,5-dimethyl-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 2,5-dimethyl-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8815781
• LogD (pH = 7.4): 0.8819769
• Log P: 0.881982
• 摩尔折射率: 104.7319 cm^3
• 极化性: 30.548965 Å^3
• 极化表面积: 72.41 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: 4
• 质子供体: 1
• Log P: 1.22
• LOG S: -2.38
• 极化表面积: 72.41 Å^2
• 可自由旋转的化学键: 3