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

• ChemBase编号: 606793
• 分子式: C21H24N6
• 平均质量: 360.45546
• 单一同位素质量: 360.2062448
• SMILES: c12c(cnn1cc(cn2)CN(CCCc1n(ccn1)C)C)c1ccccc1
• Canonical SMILES: CN(Cc1cnc2n(c1)ncc2c1ccccc1)CCCc1nccn1C
• InChI: InChI=1S/C21H24N6/c1-25(11-6-9-20-22-10-12-26(20)2)15-17-13-23-21-19(14-24-27(21)16-17)18-7-4-3-5-8-18/h3-5,7-8,10,12-14,16H,6,9,11,15H2,1-2H3
• InChIKey: QOWXODILGCDOOG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.96056277
• LogD (pH = 7.4): 1.4218179
• Log P: 2.6701143
• 摩尔折射率: 118.698 cm^3
• 极化性: 42.19635 Å^3
• 极化表面积: 51.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.25
• LOG S: -1.89
• 极化表面积: 51.25 Å^2
• 可自由旋转的化学键: 7