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

• ChemBase编号: 427388
• 分子式: C17H16N6
• 平均质量: 304.34914
• 单一同位素质量: 304.14364454
• SMILES: n12c(nc(cc1NCc1ncc[nH]1)c1ccccc1)cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2NCc1ncc[nH]1)c1ccccc1
• InChI: InChI=1S/C17H16N6/c1-12-9-17-21-14(13-5-3-2-4-6-13)10-16(23(17)22-12)20-11-15-18-7-8-19-15/h2-10,20H,11H2,1H3,(H,18,19)
• InChIKey: DCPAUGMAEZGOFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-imidazol-2-ylmethyl)-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-(1H-imidazol-2-ylmethyl)-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-(1H-imidazol-2-ylmethyl)-2-methyl-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): 1.4242886
• LogD (pH = 7.4): 2.0335517
• Log P: 2.0586572
• 摩尔折射率: 99.4708 cm^3
• 极化性: 34.494232 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: 2.06
• LOG S: -3.18
• 极化表面积: 70.9 Å^2
• 可自由旋转的化学键: 4