4-(5-fluoro-2-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}pyrimidin-4-yl)morpholine

• ChemBase编号: 746136
• 分子式: C16H16FN5O
• 平均质量: 313.3295432
• 单一同位素质量: 313.13388838
• SMILES: n1c(c(cnc1c1c2c(n(cc2)C)ncc1)F)N1CCOCC1
• Canonical SMILES: Fc1cnc(nc1N1CCOCC1)c1ccnc2c1ccn2C
• InChI: InChI=1S/C16H16FN5O/c1-21-5-3-12-11(2-4-18-15(12)21)14-19-10-13(17)16(20-14)22-6-8-23-9-7-22/h2-5,10H,6-9H2,1H3
• InChIKey: ZKJQFYIEHAKLLH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5517588
• LogD (pH = 7.4): 2.5560844
• Log P: 2.5561397
• 摩尔折射率: 95.9453 cm^3
• 极化性: 32.36342 Å^3
• 极化表面积: 56.07 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: 4
• 质子供体: 0
• Log P: 2.05
• LOG S: -3.24
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 2