methyl({pyrazolo[1,5-a]pyrimidin-3-ylmethyl})(quinolin-5-ylmethyl)amine

• ChemBase编号: 699864
• 分子式: C18H17N5
• 平均质量: 303.36108
• 单一同位素质量: 303.14839557
• SMILES: c12c(cnn1cccn2)CN(Cc1c2c(nccc2)ccc1)C
• Canonical SMILES: CN(Cc1cccc2c1cccn2)Cc1cnn2c1nccc2
• InChI: InChI=1S/C18H17N5/c1-22(13-15-11-21-23-10-4-9-20-18(15)23)12-14-5-2-7-17-16(14)6-3-8-19-17/h2-11H,12-13H2,1H3
• InChIKey: NDJXUKGUGDJDPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({pyrazolo[1,5-a]pyrimidin-3-ylmethyl})(quinolin-5-ylmethyl)amine
• IUPAC传统名: methyl({pyrazolo[1,5-a]pyrimidin-3-ylmethyl})(quinolin-5-ylmethyl)amine
• 别名: N-methyl-1-pyrazolo[1,5-a]pyrimidin-3-yl-N-(quinolin-5-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.16707215
• LogD (pH = 7.4): 1.608453
• Log P: 2.4764972
• 摩尔折射率: 100.8502 cm^3
• 极化性: 35.685764 Å^3
• 极化表面积: 46.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.46
• LOG S: -3.61
• 极化表面积: 46.32 Å^2
• 可自由旋转的化学键: 4