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

• ChemBase编号: 781129
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: c1(c2n(nc1)cc(cn2)CN(CC)CC)C(=O)N1CCCOCC1
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)N1CCOCCC1)CC
• InChI: InChI=1S/C17H25N5O2/c1-3-20(4-2)12-14-10-18-16-15(11-19-22(16)13-14)17(23)21-6-5-8-24-9-7-21/h10-11,13H,3-9,12H2,1-2H3
• InChIKey: COXAFAWUGAJNOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: diethyl({[3-(1,4-oxazepane-4-carbonyl)pyrazolo[1,5-a]pyrimidin-6-yl]methyl})amine
• IUPAC传统名: diethyl({[3-(1,4-oxazepane-4-carbonyl)pyrazolo[1,5-a]pyrimidin-6-yl]methyl})amine
• 别名: N-ethyl-N-{[3-(1,4-oxazepan-4-ylcarbonyl)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): -2.3771672
• LogD (pH = 7.4): -0.6167401
• Log P: 0.44743702
• 摩尔折射率: 104.6252 cm^3
• 极化性: 35.14804 Å^3
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -1.57
• LOG S: -1.59
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 5