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

• ChemBase编号: 746083
• 分子式: C16H14Cl2N4O
• 平均质量: 349.21456
• 单一同位素质量: 348.05446645
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CC(c2cc(c(cc2)Cl)Cl)OCC1
• Canonical SMILES: Clc1ccc(cc1Cl)C1OCCN(C1)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C16H14Cl2N4O/c17-12-2-1-10(7-13(12)18)14-8-22(5-6-23-14)16-11-3-4-19-15(11)20-9-21-16/h1-4,7,9,14H,5-6,8H2,(H,19,20,21)
• InChIKey: FQKVUKSNMDLXAF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.560111
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.513106
• LogD (pH = 7.4): 3.808712
• Log P: 3.99229
• 摩尔折射率: 91.4704 cm^3
• 极化性: 34.9296 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.22
• LOG S: -4.5
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 2