4-[5-fluoro-4-(morpholin-4-yl)pyrimidin-2-yl]-N-methyl-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase编号: 605681
• 分子式: C16H17FN6O
• 平均质量: 328.3441832
• 单一同位素质量: 328.14478741
• SMILES: n1c(c(cnc1c1c2c(nc(c1)NC)[nH]cc2)F)N1CCOCC1
• Canonical SMILES: CNc1cc(c2ncc(c(n2)N2CCOCC2)F)c2c(n1)[nH]cc2
• InChI: InChI=1S/C16H17FN6O/c1-18-13-8-11(10-2-3-19-14(10)21-13)15-20-9-12(17)16(22-15)23-4-6-24-7-5-23/h2-3,8-9H,4-7H2,1H3,(H2,18,19,21)
• InChIKey: RVGNIHDFBHRIAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-fluoro-4-(morpholin-4-yl)pyrimidin-2-yl]-N-methyl-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC传统名: 4-[5-fluoro-4-(morpholin-4-yl)pyrimidin-2-yl]-N-methyl-1H-pyrrolo[2,3-b]pyridin-6-amine
• 别名: 4-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-N-methyl-1H-pyrrolo[2,3-b]pyridin-6-amine

理论计算性质

JChem

• Acid pKa: 14.630036
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.4733322
• LogD (pH = 7.4): 2.5031466
• Log P: 2.5035408
• 摩尔折射率: 101.5559 cm^3
• 极化性: 33.589043 Å^3
• 极化表面积: 78.96 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: 2
• Log P: 1.52
• LOG S: -2.89
• 极化表面积: 78.96 Å^2
• 可自由旋转的化学键: 3