methyl[1-(4-methylpyridin-2-yl)propan-2-yl]({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)amine

• ChemBase编号: 652621
• 分子式: C23H25N5
• 平均质量: 371.4781
• 单一同位素质量: 371.21099583
• SMILES: c12c(cnn1cc(cn2)CN(C(Cc1nccc(c1)C)C)C)c1ccccc1
• Canonical SMILES: CN(C(Cc1nccc(c1)C)C)Cc1cnc2n(c1)ncc2c1ccccc1
• InChI: InChI=1S/C23H25N5/c1-17-9-10-24-21(11-17)12-18(2)27(3)15-19-13-25-23-22(14-26-28(23)16-19)20-7-5-4-6-8-20/h4-11,13-14,16,18H,12,15H2,1-3H3
• InChIKey: XFXIZHAWAAVUCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[1-(4-methylpyridin-2-yl)propan-2-yl]({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)amine
• IUPAC传统名: methyl[1-(4-methylpyridin-2-yl)propan-2-yl]({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)amine
• 别名: N-methyl-1-(4-methylpyridin-2-yl)-N-[(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]propan-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1797099
• LogD (pH = 7.4): 2.9822557
• Log P: 3.9968765
• 摩尔折射率: 123.5454 cm^3
• 极化性: 44.523678 Å^3
• 极化表面积: 46.32 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: 4
• 质子供体: 0
• Log P: 2.49
• LOG S: -1.73
• 极化表面积: 46.32 Å^2
• 可自由旋转的化学键: 6