diethyl({[3-(3-ethylmorpholine-4-carbonyl)pyrazolo[1,5-a]pyrimidin-6-yl]methyl})amine

• ChemBase编号: 747656
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: c1(c2n(nc1)cc(cn2)CN(CC)CC)C(=O)N1C(COCC1)CC
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)N1CCOCC1CC)CC
• InChI: InChI=1S/C18H27N5O2/c1-4-15-13-25-8-7-22(15)18(24)16-10-20-23-12-14(9-19-17(16)23)11-21(5-2)6-3/h9-10,12,15H,4-8,11,13H2,1-3H3
• InChIKey: BBYJKZLGORNSLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: diethyl({[3-(3-ethylmorpholine-4-carbonyl)pyrazolo[1,5-a]pyrimidin-6-yl]methyl})amine
• IUPAC传统名: diethyl({[3-(3-ethylmorpholine-4-carbonyl)pyrazolo[1,5-a]pyrimidin-6-yl]methyl})amine
• 别名: N-ethyl-N-({3-[(3-ethylmorpholin-4-yl)carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}methyl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4980232
• LogD (pH = 7.4): 0.2624049
• Log P: 1.3265747
• 摩尔折射率: 108.7026 cm^3
• 极化性: 36.98508 Å^3
• 极化表面积: 62.97 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: 5
• 质子供体: 0
• Log P: -0.93
• LOG S: -2.23
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 6