4-[2,2-dimethyl-3-(4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperazin-1-yl)propyl]morpholine

• ChemBase编号: 448208
• 分子式: C19H30N6O
• 平均质量: 358.4811
• 单一同位素质量: 358.24810961
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CCN(CC(CN2CCOCC2)(C)C)CC1
• Canonical SMILES: CC(CN1CCOCC1)(CN1CCN(CC1)c1ncnc2c1cc[nH]2)C
• InChI: InChI=1S/C19H30N6O/c1-19(2,14-24-9-11-26-12-10-24)13-23-5-7-25(8-6-23)18-16-3-4-20-17(16)21-15-22-18/h3-4,15H,5-14H2,1-2H3,(H,20,21,22)
• InChIKey: WJZLRXIYHSFMHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2,2-dimethyl-3-(4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperazin-1-yl)propyl]morpholine
• IUPAC传统名: 4-[2,2-dimethyl-3-(4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperazin-1-yl)propyl]morpholine
• 别名: 4-[4-(2,2-dimethyl-3-morpholin-4-ylpropyl)piperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine

理论计算性质

JChem

• Log P: 1.8973594
• 摩尔折射率: 105.2719 cm^3
• 极化性: 40.448444 Å^3
• 极化表面积: 60.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.562621
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.2062778
• LogD (pH = 7.4): 0.75540215

Provided by Chembridge

• Log P: 1.29
• LOG S: -1.91
• 极化表面积: 60.52 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1