[(3-{2,7-diazaspiro[4.5]decane-7-carbonyl}pyrazolo[1,5-a]pyrimidin-6-yl)methyl]diethylamine

• ChemBase编号: 719581
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: c1(c2n(nc1)cc(cn2)CN(CC)CC)C(=O)N1CC2(CNCC2)CCC1
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)N1CCCC2(C1)CNCC2)CC
• InChI: InChI=1S/C20H30N6O/c1-3-24(4-2)12-16-10-22-18-17(11-23-26(18)13-16)19(27)25-9-5-6-20(15-25)7-8-21-14-20/h10-11,13,21H,3-9,12,14-15H2,1-2H3
• InChIKey: QDKOMQDNDAQGLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-{2,7-diazaspiro[4.5]decane-7-carbonyl}pyrazolo[1,5-a]pyrimidin-6-yl)methyl]diethylamine
• IUPAC传统名: [(3-{2,7-diazaspiro[4.5]decane-7-carbonyl}pyrazolo[1,5-a]pyrimidin-6-yl)methyl]diethylamine
• 别名: N-{[3-(2,7-diazaspiro[4.5]dec-7-ylcarbonyl)pyrazolo[1,5-a]pyrimidin-6-yl]methyl}-N-ethylethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.293682
• LogD (pH = 7.4): -3.3865473
• Log P: 0.7707121
• 摩尔折射率: 118.1722 cm^3
• 极化性: 40.762413 Å^3
• 极化表面积: 65.77 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: 1
• Log P: -1.05
• LOG S: -2.31
• 极化表面积: 65.77 Å^2
• 可自由旋转的化学键: 5