({3-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrole-1-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}methyl)diethylamine

• ChemBase编号: 657224
• 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]2[C@@H](CC1)CNC2
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)N1CC[C@@H]2[C@H]1CNC2)CC
• InChI: InChI=1S/C18H26N6O/c1-3-22(4-2)11-13-7-20-17-15(9-21-24(17)12-13)18(25)23-6-5-14-8-19-10-16(14)23/h7,9,12,14,16,19H,3-6,8,10-11H2,1-2H3/t14-,16+/m0/s1
• InChIKey: VTFYCJNRJMHZPE-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: ({3-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrole-1-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}methyl)diethylamine
• IUPAC传统名: ({3-[(3aS,6aS)-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}methyl)diethylamine
• 别名: N-ethyl-N-({3-[(3aS*,6aS*)-hexahydropyrrolo[3,4-b]pyrrol-1(2H)-ylcarbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}methyl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.8630505
• LogD (pH = 7.4): -3.7168946
• Log P: 0.19556685
• 摩尔折射率: 108.6611 cm^3
• 极化性: 37.082996 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: -1.84
• LOG S: -1.44
• 极化表面积: 65.77 Å^2
• 可自由旋转的化学键: 5