N-[2-(1H-imidazol-4-yl)ethyl]-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 748402
• 分子式: C18H18N6
• 平均质量: 318.37572
• 单一同位素质量: 318.15929461
• SMILES: n12c(nc(cc1NCCc1nc[nH]c1)c1ccccc1)cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2NCCc1c[nH]cn1)c1ccccc1
• InChI: InChI=1S/C18H18N6/c1-13-9-18-22-16(14-5-3-2-4-6-14)10-17(24(18)23-13)20-8-7-15-11-19-12-21-15/h2-6,9-12,20H,7-8H2,1H3,(H,19,21)
• InChIKey: SMKPFXWIWNEOQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-4-yl)ethyl]-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-[2-(1H-imidazol-4-yl)ethyl]-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-[2-(1H-imidazol-4-yl)ethyl]-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• Acid pKa: 14.448745
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4547015
• LogD (pH = 7.4): 2.2319748
• Log P: 2.3039753
• 摩尔折射率: 104.321 cm^3
• 极化性: 36.26278 Å^3
• 极化表面积: 70.9 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: 2
• Log P: 2.66
• LOG S: -3.79
• 极化表面积: 70.9 Å^2
• 可自由旋转的化学键: 5