({3-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}methyl)diethylamine

• ChemBase编号: 713147
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: c1(c2n(nc1)cc(cn2)CN(CC)CC)C(=O)N1[C@@H]2CC[C@H]1CNCC2
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)N1[C@H]2CCNC[C@@H]1CC2)CC
• InChI: InChI=1S/C19H28N6O/c1-3-23(4-2)12-14-9-21-18-17(11-22-24(18)13-14)19(26)25-15-5-6-16(25)10-20-8-7-15/h9,11,13,15-16,20H,3-8,10,12H2,1-2H3/t15-,16+/m1/s1
• InChIKey: KVWPCEKAMHXIJN-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: ({3-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}methyl)diethylamine
• IUPAC传统名: ({3-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}methyl)diethylamine
• 别名: ({3-[(1S*,6R*)-3,9-diazabicyclo[4.2.1]non-9-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): -5.09632
• LogD (pH = 7.4): -1.7383969
• Log P: 0.65534073
• 摩尔折射率: 113.1875 cm^3
• 极化性: 38.922394 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: -1.14
• LOG S: -2.14
• 极化表面积: 65.77 Å^2
• 可自由旋转的化学键: 5