methyl({pyrazolo[1,5-a]pyrimidin-3-ylmethyl})[1-(thiophen-2-yl)ethyl]amine

• ChemBase编号: 674549
• 分子式: C14H16N4S
• 平均质量: 272.36864
• 单一同位素质量: 272.10956753
• SMILES: c1(c2n(nc1)cccn2)CN(C(c1sccc1)C)C
• Canonical SMILES: CN(C(c1cccs1)C)Cc1cnn2c1nccc2
• InChI: InChI=1S/C14H16N4S/c1-11(13-5-3-8-19-13)17(2)10-12-9-16-18-7-4-6-15-14(12)18/h3-9,11H,10H2,1-2H3
• InChIKey: AYWGWJVQSMZISL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({pyrazolo[1,5-a]pyrimidin-3-ylmethyl})[1-(thiophen-2-yl)ethyl]amine
• IUPAC传统名: methyl({pyrazolo[1,5-a]pyrimidin-3-ylmethyl})[1-(thiophen-2-yl)ethyl]amine
• 别名: N-methyl-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-1-(2-thienyl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.19063514
• LogD (pH = 7.4): 1.9536715
• Log P: 2.648299
• 摩尔折射率: 88.2376 cm^3
• 极化性: 29.517246 Å^3
• 极化表面积: 33.43 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: 3
• 质子供体: 0
• Log P: 2.53
• LOG S: -2.34
• 极化表面积: 33.43 Å^2
• 可自由旋转的化学键: 4