4-{5-fluoro-2-[3-(pyridin-4-yl)azetidin-1-yl]pyrimidin-4-yl}morpholine

• ChemBase编号: 430596
• 分子式: C16H18FN5O
• 平均质量: 315.3454232
• 单一同位素质量: 315.14953844
• SMILES: n1c(N2CC(C2)c2ccncc2)ncc(c1N1CCOCC1)F
• Canonical SMILES: Fc1cnc(nc1N1CCOCC1)N1CC(C1)c1ccncc1
• InChI: InChI=1S/C16H18FN5O/c17-14-9-19-16(20-15(14)21-5-7-23-8-6-21)22-10-13(11-22)12-1-3-18-4-2-12/h1-4,9,13H,5-8,10-11H2
• InChIKey: CIVSSKIIWQABSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-fluoro-2-[3-(pyridin-4-yl)azetidin-1-yl]pyrimidin-4-yl}morpholine
• IUPAC传统名: 4-{5-fluoro-2-[3-(pyridin-4-yl)azetidin-1-yl]pyrimidin-4-yl}morpholine
• 别名: 4-{5-fluoro-2-[3-(4-pyridinyl)-1-azetidinyl]-4-pyrimidinyl}morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.4504223
• LogD (pH = 7.4): 1.7424521
• Log P: 1.7471582
• 摩尔折射率: 86.3808 cm^3
• 极化性: 31.276194 Å^3
• 极化表面积: 54.38 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: 1.84
• LOG S: -1.77
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 3