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

• ChemBase编号: 565640
• 分子式: C21H24N6
• 平均质量: 360.45546
• 单一同位素质量: 360.2062448
• SMILES: c12c(cnn1cc(cn2)CN(Cc1n(ccn1)C)C(C)C)c1ccccc1
• Canonical SMILES: CC(N(Cc1nccn1C)Cc1cnc2n(c1)ncc2c1ccccc1)C
• InChI: InChI=1S/C21H24N6/c1-16(2)26(15-20-22-9-10-25(20)3)13-17-11-23-21-19(12-24-27(21)14-17)18-7-5-4-6-8-18/h4-12,14,16H,13,15H2,1-3H3
• InChIKey: QJERWIJPRSLHPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-methyl-1H-imidazol-2-yl)methyl]({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)(propan-2-yl)amine
• IUPAC传统名: isopropyl[(1-methylimidazol-2-yl)methyl]({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)amine
• 别名: N-[(1-methyl-1H-imidazol-2-yl)methyl]-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): 1.9000659
• LogD (pH = 7.4): 2.8558805
• Log P: 2.9178233
• 摩尔折射率: 118.411 cm^3
• 极化性: 42.27432 Å^3
• 极化表面积: 51.25 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: 1.91
• LOG S: -2.45
• 极化表面积: 51.25 Å^2
• 可自由旋转的化学键: 6