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

• ChemBase编号: 680443
• 分子式: C23H25N5
• 平均质量: 371.4781
• 单一同位素质量: 371.21099583
• SMILES: c12c(cnn1cc(cn2)CN(Cc1ncccc1C)C(C)C)c1ccccc1
• Canonical SMILES: CC(N(Cc1ncccc1C)Cc1cnc2n(c1)ncc2c1ccccc1)C
• InChI: InChI=1S/C23H25N5/c1-17(2)27(16-22-18(3)8-7-11-24-22)14-19-12-25-23-21(13-26-28(23)15-19)20-9-5-4-6-10-20/h4-13,15,17H,14,16H2,1-3H3
• InChIKey: GPKLRKIQVJDYGQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 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
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5983093
• LogD (pH = 7.4): 3.9679043
• Log P: 4.1166716
• 摩尔折射率: 123.5946 cm^3
• 极化性: 44.603184 Å^3

Provided by Chembridge

• 极化表面积: 46.32 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0
• Log P: 2.78
• LOG S: -1.98