2,5-dimethyl-N-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 795605
• 分子式: C19H20N6
• 平均质量: 332.4023
• 单一同位素质量: 332.17494467
• SMILES: n12c(nc(cc1NCc1c(Cn3nccc3)cccc1)C)cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2NCc1ccccc1Cn1cccn1)C
• InChI: InChI=1S/C19H20N6/c1-14-10-18(25-19(22-14)11-15(2)23-25)20-12-16-6-3-4-7-17(16)13-24-9-5-8-21-24/h3-11,20H,12-13H2,1-2H3
• InChIKey: JSSMRRYKGBPFMD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.35408
• LogD (pH = 7.4): 2.354582
• Log P: 2.3545883
• 摩尔折射率: 120.5323 cm^3
• 极化性: 36.63968 Å^3
• 极化表面积: 60.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.79
• LOG S: -4.01
• 极化表面积: 60.04 Å^2
• 可自由旋转的化学键: 5