N-(1H-imidazol-2-ylmethyl)-2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 341887
• 分子式: C18H18N6
• 平均质量: 318.37572
• 单一同位素质量: 318.15929461
• SMILES: c12n(nc(c2C)C)c(cc(n1)c1ccccc1)NCc1ncc[nH]1
• Canonical SMILES: Cc1nn2c(c1C)nc(cc2NCc1[nH]ccn1)c1ccccc1
• InChI: InChI=1S/C18H18N6/c1-12-13(2)23-24-17(21-11-16-19-8-9-20-16)10-15(22-18(12)24)14-6-4-3-5-7-14/h3-10,21H,11H2,1-2H3,(H,19,20)
• InChIKey: XHQOCPVGMYNHGS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.614613
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9377602
• LogD (pH = 7.4): 2.5469737
• Log P: 2.5720785
• 摩尔折射率: 104.512 cm^3
• 极化性: 36.256718 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: 2.52
• LOG S: -3.67
• 极化表面积: 70.9 Å^2
• 可自由旋转的化学键: 4