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

• ChemBase编号: 724602
• 分子式: C19H20N6
• 平均质量: 332.4023
• 单一同位素质量: 332.17494467
• SMILES: n12c(nc(cc1NC(c1ncc[nH]1)C)c1ccccc1)c(c(n2)C)C
• Canonical SMILES: CC(c1[nH]ccn1)Nc1cc(nc2n1nc(c2C)C)c1ccccc1
• InChI: InChI=1S/C19H20N6/c1-12-13(2)24-25-17(22-14(3)18-20-9-10-21-18)11-16(23-19(12)25)15-7-5-4-6-8-15/h4-11,14,22H,1-3H3,(H,20,21)
• InChIKey: ASNWYYOAKRAPQH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 109.0059 cm^3
• 极化性: 38.101517 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
• Acid pKa: 12.541101
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5443616
• LogD (pH = 7.4): 3.1193726
• Log P: 3.1408427

Provided by Chembridge

• 极化表面积: 70.9 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 2
• Log P: 2.87
• LOG S: -4.08