2-fluoro-5-{6-[(pyridin-3-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}benzamide

• ChemBase编号: 652877
• 分子式: C20H16FN5O
• 平均质量: 361.3723432
• 单一同位素质量: 361.13388838
• SMILES: c1(cc(c2c3c(nc(c2)NCc2cnccc2)[nH]cc3)ccc1F)C(=O)N
• Canonical SMILES: NC(=O)c1cc(ccc1F)c1cc(NCc2cccnc2)nc2c1cc[nH]2
• InChI: InChI=1S/C20H16FN5O/c21-17-4-3-13(8-16(17)19(22)27)15-9-18(26-20-14(15)5-7-24-20)25-11-12-2-1-6-23-10-12/h1-10H,11H2,(H2,22,27)(H2,24,25,26)
• InChIKey: GIPOUGWJXQZNAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-5-{6-[(pyridin-3-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}benzamide
• IUPAC传统名: 2-fluoro-5-{6-[(pyridin-3-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}benzamide
• 别名: 2-fluoro-5-{6-[(pyridin-3-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}benzamide

理论计算性质

JChem

• Acid pKa: 12.805959
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.7203574
• LogD (pH = 7.4): 2.4153945
• Log P: 2.4364014
• 摩尔折射率: 102.3342 cm^3
• 极化性: 39.069122 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: 1.55
• LOG S: -1.86
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 5