2-fluoro-6-{6-[(pyridin-2-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}benzamide

• ChemBase编号: 644155
• 分子式: C20H16FN5O
• 平均质量: 361.3723432
• 单一同位素质量: 361.13388838
• SMILES: c1(c2c(C(=O)N)c(F)ccc2)c2c(nc(c1)NCc1ncccc1)[nH]cc2
• Canonical SMILES: NC(=O)c1c(F)cccc1c1cc(NCc2ccccn2)nc2c1cc[nH]2
• InChI: InChI=1S/C20H16FN5O/c21-16-6-3-5-13(18(16)19(22)27)15-10-17(26-20-14(15)7-9-24-20)25-11-12-4-1-2-8-23-12/h1-10H,11H2,(H2,22,27)(H2,24,25,26)
• InChIKey: XLCICSYLOSOXLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-6-{6-[(pyridin-2-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}benzamide
• IUPAC传统名: 2-fluoro-6-{6-[(pyridin-2-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}benzamide
• 别名: 2-fluoro-6-{6-[(2-pyridinylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}benzamide

理论计算性质

JChem

• Acid pKa: 13.202073
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.1944811
• LogD (pH = 7.4): 2.5117567
• Log P: 2.5178733
• 摩尔折射率: 101.812 cm^3
• 极化性: 39.07729 Å^3
• 极化表面积: 96.69 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: 3
• 质子供体: 3
• Log P: 1.34
• LOG S: -1.68
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 5