4-[(6-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}pyridin-3-yl)methyl]morpholine

• ChemBase编号: 679558
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: c12c(ccn1C)c(c1ncc(CN3CCOCC3)cc1)ccn2
• Canonical SMILES: Cn1ccc2c1nccc2c1ccc(cn1)CN1CCOCC1
• InChI: InChI=1S/C18H20N4O/c1-21-7-5-16-15(4-6-19-18(16)21)17-3-2-14(12-20-17)13-22-8-10-23-11-9-22/h2-7,12H,8-11,13H2,1H3
• InChIKey: ZIUBHHJCHCLDBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(6-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}pyridin-3-yl)methyl]morpholine
• IUPAC传统名: 4-[(6-{1-methylpyrrolo[2,3-b]pyridin-4-yl}pyridin-3-yl)methyl]morpholine
• 别名: 1-methyl-4-[5-(morpholin-4-ylmethyl)pyridin-2-yl]-1H-pyrrolo[2,3-b]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7632047
• LogD (pH = 7.4): 1.9060892
• Log P: 1.9837731
• 摩尔折射率: 90.0614 cm^3
• 极化性: 36.532177 Å^3
• 极化表面积: 43.18 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: 0
• Log P: 1.69
• LOG S: -1.88
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 3