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

• ChemBase编号: 647838
• 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)N1[C@H]2CC[C@@H]1CNC2
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)N1[C@@H]2CNC[C@H]1CC2)CC
• InChI: InChI=1S/C18H26N6O/c1-3-22(4-2)11-13-7-20-17-16(10-21-23(17)12-13)18(25)24-14-5-6-15(24)9-19-8-14/h7,10,12,14-15,19H,3-6,8-9,11H2,1-2H3/t14-,15+
• InChIKey: VDTOPUSEANYYDE-GASCZTMLSA-N

名称和登记号

名称

• IUPAC标准名: ({3-[(1R,5S)-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}methyl)diethylamine
• IUPAC传统名: ({3-[(1R,5S)-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}methyl)diethylamine
• 别名: ({3-[(1R*,5S*)-3,8-diazabicyclo[3.2.1]oct-8-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): -4.637352
• LogD (pH = 7.4): -1.1455317
• Log P: 0.59538096
• 摩尔折射率: 108.3221 cm^3
• 极化性: 37.082993 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