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

• ChemBase编号: 529019
• 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)N1C[C@H]2N[C@@H](CC1)CC2
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)N1CC[C@@H]2N[C@H](C1)CC2)CC
• InChI: InChI=1S/C19H28N6O/c1-3-23(4-2)11-14-9-20-18-17(10-21-25(18)12-14)19(26)24-8-7-15-5-6-16(13-24)22-15/h9-10,12,15-16,22H,3-8,11,13H2,1-2H3/t15-,16+/m1/s1
• InChIKey: OFMQGYVRUSHAGW-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: ({3-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}methyl)diethylamine
• IUPAC传统名: ({3-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}methyl)diethylamine
• 别名: ({3-[(1S*,6R*)-3,9-diazabicyclo[4.2.1]non-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): -5.405585
• LogD (pH = 7.4): -3.3393655
• Log P: 0.65534073
• 摩尔折射率: 113.1875 cm^3
• 极化性: 38.9224 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