({3-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}methyl)diethylamine

• ChemBase编号: 576067
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: c1(c2n(nc1)cc(cn2)CN(CC)CC)C(=O)N1C[C@H]2N(CCC1)CCC2
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)N1CCCN2[C@H](C1)CCC2)CC
• InChI: InChI=1S/C20H30N6O/c1-3-23(4-2)13-16-11-21-19-18(12-22-26(19)14-16)20(27)25-10-6-9-24-8-5-7-17(24)15-25/h11-12,14,17H,3-10,13,15H2,1-2H3/t17-/m0/s1
• InChIKey: DADHSCBBYYUNDD-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: ({3-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}methyl)diethylamine
• IUPAC传统名: ({3-[(9aS)-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}methyl)diethylamine
• 别名: N-ethyl-N-({3-[(9aS)-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2(3H)-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: 0
• LogD (pH = 5.5): -5.242301
• LogD (pH = 7.4): -2.2338474
• Log P: 0.9786216
• 摩尔折射率: 118.812 cm^3
• 极化性: 40.762413 Å^3
• 极化表面积: 56.98 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: 0
• Log P: -0.5
• LOG S: -2.78
• 极化表面积: 56.98 Å^2
• 可自由旋转的化学键: 5