{[3-(2,3-dihydro-1H-isoindole-2-carbonyl)pyrazolo[1,5-a]pyrimidin-6-yl]methyl}diethylamine

• ChemBase编号: 622133
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(c2n(nc1)cc(cn2)CN(CC)CC)C(=O)N1Cc2c(C1)cccc2
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)N1Cc2c(C1)cccc2)CC
• InChI: InChI=1S/C20H23N5O/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/h5-10,12H,3-4,11,13-14H2,1-2H3
• InChIKey: YSAPGXACVGFQBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(2,3-dihydro-1H-isoindole-2-carbonyl)pyrazolo[1,5-a]pyrimidin-6-yl]methyl}diethylamine
• IUPAC传统名: {[3-(1,3-dihydroisoindole-2-carbonyl)pyrazolo[1,5-a]pyrimidin-6-yl]methyl}diethylamine
• 别名: N-{[3-(1,3-dihydro-2H-isoindol-2-ylcarbonyl)pyrazolo[1,5-a]pyrimidin-6-yl]methyl}-N-ethylethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.74291277
• LogD (pH = 7.4): 1.0175164
• Log P: 2.0816782
• 摩尔折射率: 113.8525 cm^3
• 极化性: 38.49945 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.02
• LOG S: -3.04
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 5