5-fluoro-N-methyl-2-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}pyrimidin-4-amine

• ChemBase编号: 683855
• 分子式: C13H12FN5
• 平均质量: 257.2662832
• 单一同位素质量: 257.10767363
• SMILES: n1c(c2c3c(n(cc3)C)ncc2)ncc(c1NC)F
• Canonical SMILES: CNc1nc(ncc1F)c1ccnc2c1ccn2C
• InChI: InChI=1S/C13H12FN5/c1-15-12-10(14)7-17-11(18-12)8-3-5-16-13-9(8)4-6-19(13)2/h3-7H,1-2H3,(H,15,17,18)
• InChIKey: FTXQDBLEWYYCRJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.377464
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1966422
• LogD (pH = 7.4): 2.2028599
• Log P: 2.2029397
• 摩尔折射率: 82.636 cm^3
• 极化性: 26.86393 Å^3
• 极化表面积: 55.63 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: 3
• 质子供体: 1
• Log P: 1.89
• LOG S: -2.69
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 2