N1-(3-methylpyridin-4-yl)-N2-{5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}ethane-1,2-diamine

• ChemBase编号: 861780
• 分子式: C20H20N6
• 平均质量: 344.413
• 单一同位素质量: 344.17494467
• SMILES: n12c(nc(cc1NCCNc1c(cncc1)C)c1ccccc1)ccn2
• Canonical SMILES: Cc1cnccc1NCCNc1cc(nc2n1ncc2)c1ccccc1
• InChI: InChI=1S/C20H20N6/c1-15-14-21-9-7-17(15)22-11-12-23-20-13-18(16-5-3-2-4-6-16)25-19-8-10-24-26(19)20/h2-10,13-14,23H,11-12H2,1H3,(H,21,22)
• InChIKey: MKTDDPFJJHCFAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N1-(3-methylpyridin-4-yl)-N2-{5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}ethane-1,2-diamine
• IUPAC传统名: N1-(3-methylpyridin-4-yl)-N2-{5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}ethane-1,2-diamine
• 别名: (3-methyl-4-pyridinyl){2-[(5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]ethyl}amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8337431
• LogD (pH = 7.4): 1.886159
• Log P: 2.8183653
• 摩尔折射率: 115.152 cm^3
• 极化性: 39.78 Å^3
• 极化表面积: 67.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.62
• LOG S: -4.8
• 极化表面积: 67.14 Å^2
• 可自由旋转的化学键: 6