1-methyl-N-(2-phenylethyl)-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}piperidin-4-amine

• ChemBase编号: 708389
• 分子式: C21H27N5
• 平均质量: 349.47258
• 单一同位素质量: 349.22664589
• SMILES: c1(c2n(nc1)cccn2)CN(C1CCN(CC1)C)CCc1ccccc1
• Canonical SMILES: CN1CCC(CC1)N(Cc1cnn2c1nccc2)CCc1ccccc1
• InChI: InChI=1S/C21H27N5/c1-24-13-9-20(10-14-24)25(15-8-18-6-3-2-4-7-18)17-19-16-23-26-12-5-11-22-21(19)26/h2-7,11-12,16,20H,8-10,13-15,17H2,1H3
• InChIKey: JSEOANBSEPHOGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-(2-phenylethyl)-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}piperidin-4-amine
• IUPAC传统名: 1-methyl-N-(2-phenylethyl)-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}piperidin-4-amine
• 别名: 1-methyl-N-(2-phenylethyl)-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.2262619
• LogD (pH = 7.4): 0.2594793
• Log P: 2.6343098
• 摩尔折射率: 117.135 cm^3
• 极化性: 40.82255 Å^3
• 极化表面积: 36.67 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: 2.77
• LOG S: -3.11
• 极化表面积: 36.67 Å^2
• 可自由旋转的化学键: 6