N-{imidazo[1,2-a]pyrimidin-2-ylmethyl}-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 603290
• 分子式: C20H17N7
• 平均质量: 355.39588
• 单一同位素质量: 355.15454358
• SMILES: n12c(nc(cc1NCc1nc3n(c1)cccn3)c1ccccc1)cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2NCc1cn2c(n1)nccc2)c1ccccc1
• InChI: InChI=1S/C20H17N7/c1-14-10-19-24-17(15-6-3-2-4-7-15)11-18(27(19)25-14)22-12-16-13-26-9-5-8-21-20(26)23-16/h2-11,13,22H,12H2,1H3
• InChIKey: MTPDCIOMJAWOCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{imidazo[1,2-a]pyrimidin-2-ylmethyl}-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-{imidazo[1,2-a]pyrimidin-2-ylmethyl}-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-(imidazo[1,2-a]pyrimidin-2-ylmethyl)-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0179794
• LogD (pH = 7.4): 2.0194628
• Log P: 2.0194817
• 摩尔折射率: 115.3984 cm^3
• 极化性: 39.753777 Å^3
• 极化表面积: 72.41 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: 4
• 质子供体: 1
• Log P: 2.67
• LOG S: -4.07
• 极化表面积: 72.41 Å^2
• 可自由旋转的化学键: 4