2-methyl-N-[1-(6-methylpyridin-3-yl)ethyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 354841
• 分子式: C21H21N5
• 平均质量: 343.42494
• 单一同位素质量: 343.1796957
• SMILES: n12c(nc(cc1NC(c1cnc(cc1)C)C)c1ccccc1)cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2NC(c1ccc(nc1)C)C)c1ccccc1
• InChI: InChI=1S/C21H21N5/c1-14-9-10-18(13-22-14)16(3)23-21-12-19(17-7-5-4-6-8-17)24-20-11-15(2)25-26(20)21/h4-13,16,23H,1-3H3
• InChIKey: NOOYUKNOPNMDJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[1-(6-methylpyridin-3-yl)ethyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 2-methyl-N-[1-(6-methylpyridin-3-yl)ethyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 2-methyl-N-[1-(6-methylpyridin-3-yl)ethyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1551952
• LogD (pH = 7.4): 3.4291735
• Log P: 3.4342334
• 摩尔折射率: 114.0424 cm^3
• 极化性: 40.421246 Å^3
• 极化表面积: 55.11 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: 1
• Log P: 3.79
• LOG S: -3.64
• 极化表面积: 55.11 Å^2
• 可自由旋转的化学键: 4