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

• ChemBase编号: 713646
• 分子式: C21H21N5
• 平均质量: 343.42494
• 单一同位素质量: 343.1796957
• SMILES: c12c(cnn1cc(cn2)CN(CCc1ncccc1)C)c1ccccc1
• Canonical SMILES: CN(Cc1cnc2n(c1)ncc2c1ccccc1)CCc1ccccn1
• InChI: InChI=1S/C21H21N5/c1-25(12-10-19-9-5-6-11-22-19)15-17-13-23-21-20(14-24-26(21)16-17)18-7-3-2-4-8-18/h2-9,11,13-14,16H,10,12,15H2,1H3
• InChIKey: MXBRMIYSNYJNKP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5295352
• LogD (pH = 7.4): 2.3067598
• Log P: 3.06688
• 摩尔折射率: 114.0854 cm^3
• 极化性: 40.912136 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: 1.68
• LOG S: -0.83
• 极化表面积: 46.32 Å^2
• 可自由旋转的化学键: 6