2-(1-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-3-yl)ethan-1-amine

• ChemBase编号: 595066
• 分子式: C17H27N5
• 平均质量: 301.42978
• 单一同位素质量: 301.22664589
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1CC(CCC1)CCN)CC
• Canonical SMILES: NCCC1CCCN(C1)c1cc(CC)nc2n1nc(c2C)C
• InChI: InChI=1S/C17H27N5/c1-4-15-10-16(21-9-5-6-14(11-21)7-8-18)22-17(19-15)12(2)13(3)20-22/h10,14H,4-9,11,18H2,1-3H3
• InChIKey: DKXRTQSNSJTGHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-3-yl)ethan-1-amine
• IUPAC传统名: 2-(1-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-3-yl)ethanamine
• 别名: 2-[1-(5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)piperidin-3-yl]ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.58074987
• LogD (pH = 7.4): -0.1548117
• Log P: 2.4433522
• 摩尔折射率: 101.1074 cm^3
• 极化性: 34.336777 Å^3
• 极化表面积: 59.45 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: 1
• Log P: 2.67
• LOG S: -2.67
• 极化表面积: 59.45 Å^2
• 可自由旋转的化学键: 4