2,5-dimethyl-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 858724
• 分子式: C18H18N6
• 平均质量: 318.37572
• 单一同位素质量: 318.15929461
• SMILES: n12c(nc(cc1NCc1cc(n[nH]1)c1ccccc1)C)cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2NCc1[nH]nc(c1)c1ccccc1)C
• InChI: InChI=1S/C18H18N6/c1-12-8-17(24-18(20-12)9-13(2)23-24)19-11-15-10-16(22-21-15)14-6-4-3-5-7-14/h3-10,19H,11H2,1-2H3,(H,21,22)
• InChIKey: APCNXFRUOLDNTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 2,5-dimethyl-N-[(5-phenyl-2H-pyrazol-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 2,5-dimethyl-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• Acid pKa: 14.121386
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4590015
• LogD (pH = 7.4): 2.4595094
• Log P: 2.459516
• 摩尔折射率: 105.3454 cm^3
• 极化性: 36.24852 Å^3
• 极化表面积: 70.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.13
• LOG S: -4.2
• 极化表面积: 70.9 Å^2
• 可自由旋转的化学键: 4