4-[1-(4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}phenyl)ethyl]morpholine

• ChemBase编号: 475701
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: c12c(ncnc1[nH]cc2)c1ccc(C(N2CCOCC2)C)cc1
• Canonical SMILES: CC(c1ccc(cc1)c1ncnc2c1cc[nH]2)N1CCOCC1
• InChI: InChI=1S/C18H20N4O/c1-13(22-8-10-23-11-9-22)14-2-4-15(5-3-14)17-16-6-7-19-18(16)21-12-20-17/h2-7,12-13H,8-11H2,1H3,(H,19,20,21)
• InChIKey: YHNHRXBXLPLCNA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.93424
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2614782
• LogD (pH = 7.4): 2.3563697
• Log P: 2.6885066
• 摩尔折射率: 90.5616 cm^3
• 极化性: 36.620083 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.56
• LOG S: -2.63
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 3