5-fluoro-4-(morpholin-4-yl)-N-[1-(pyridin-3-yl)propan-2-yl]pyrimidin-2-amine

• ChemBase编号: 726270
• 分子式: C16H20FN5O
• 平均质量: 317.3613032
• 单一同位素质量: 317.16518851
• SMILES: n1c(c(cnc1NC(Cc1cnccc1)C)F)N1CCOCC1
• Canonical SMILES: CC(Nc1ncc(c(n1)N1CCOCC1)F)Cc1cccnc1
• InChI: InChI=1S/C16H20FN5O/c1-12(9-13-3-2-4-18-10-13)20-16-19-11-14(17)15(21-16)22-5-7-23-8-6-22/h2-4,10-12H,5-9H2,1H3,(H,19,20,21)
• InChIKey: HPQSZYRNLWDJAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-4-(morpholin-4-yl)-N-[1-(pyridin-3-yl)propan-2-yl]pyrimidin-2-amine
• IUPAC传统名: 5-fluoro-4-(morpholin-4-yl)-N-[1-(pyridin-3-yl)propan-2-yl]pyrimidin-2-amine
• 别名: 5-fluoro-N-(1-methyl-2-pyridin-3-ylethyl)-4-morpholin-4-ylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.681047
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.632661
• LogD (pH = 7.4): 2.0329516
• Log P: 2.0400393
• 摩尔折射率: 88.5246 cm^3
• 极化性: 31.993702 Å^3
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.16
• LOG S: -2.06
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 5