({3-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}methyl)diethylamine

• ChemBase编号: 455075
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c1(c2n(nc1)cc(cn2)CN(CC)CC)C(=O)N1C[C@H]2[C@@H](C1)CC=CC2
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)N1C[C@@H]2[C@H](C1)CC=CC2)CC
• InChI: InChI=1S/C20H27N5O/c1-3-23(4-2)11-15-9-21-19-18(10-22-25(19)12-15)20(26)24-13-16-7-5-6-8-17(16)14-24/h5-6,9-10,12,16-17H,3-4,7-8,11,13-14H2,1-2H3/t16-,17+
• InChIKey: INSKSPFTHISBGP-CALCHBBNSA-N

名称和登记号

名称

• IUPAC标准名: ({3-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}methyl)diethylamine
• IUPAC传统名: ({3-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}methyl)diethylamine
• 别名: N-ethyl-N-({3-[(3aR*,7aS*)-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-ylcarbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}methyl)ethanamine

理论计算性质

JChem

• 极化性: 38.99252 Å^3
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0193936
• LogD (pH = 7.4): 0.7410336
• Log P: 1.8052106
• 摩尔折射率: 115.6859 cm^3

Provided by Chembridge

• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 0.3
• LOG S: -3.34