({3-[(1R,5S)-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}methyl)diethylamine

• ChemBase编号: 537840
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: c1(c2n(nc1)cc(cn2)CN(CC)CC)C(=O)N1C[C@@H]2N[C@H](C1)CC2
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)N1C[C@@H]2CC[C@H](C1)N2)CC
• InChI: InChI=1S/C18H26N6O/c1-3-22(4-2)9-13-7-19-17-16(8-20-24(17)10-13)18(25)23-11-14-5-6-15(12-23)21-14/h7-8,10,14-15,21H,3-6,9,11-12H2,1-2H3/t14-,15+
• InChIKey: AUTZTIJCZZDOKH-GASCZTMLSA-N

名称和登记号

名称

• IUPAC标准名: ({3-[(1R,5S)-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}methyl)diethylamine
• IUPAC传统名: ({3-[(1R,5S)-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}methyl)diethylamine
• 别名: ({3-[(1R*,5S*)-3,8-diazabicyclo[3.2.1]oct-3-ylcarbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}methyl)diethylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.4359846
• LogD (pH = 7.4): -2.824742
• Log P: 0.59538096
• 摩尔折射率: 108.3221 cm^3
• 极化性: 37.083 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: -1.57
• LOG S: -1.67
• 极化表面积: 65.77 Å^2
• 可自由旋转的化学键: 5