N-[2-({2-amino-3-ethyl-3H-imidazo[4,5-b]pyridin-6-yl}formamido)ethyl]-4-fluorobenzamide

• ChemBase编号: 585071
• 分子式: C18H19FN6O2
• 平均质量: 370.3808632
• 单一同位素质量: 370.1553521
• SMILES: n1(c(nc2c1ncc(C(=O)NCCNC(=O)c1ccc(cc1)F)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCCNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C18H19FN6O2/c1-2-25-15-14(24-18(25)20)9-12(10-23-15)17(27)22-8-7-21-16(26)11-3-5-13(19)6-4-11/h3-6,9-10H,2,7-8H2,1H3,(H2,20,24)(H,21,26)(H,22,27)
• InChIKey: OJXQMJNPSDERGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-({2-amino-3-ethyl-3H-imidazo[4,5-b]pyridin-6-yl}formamido)ethyl]-4-fluorobenzamide
• IUPAC传统名: N-[2-({2-amino-3-ethylimidazo[4,5-b]pyridin-6-yl}formamido)ethyl]-4-fluorobenzamide
• 别名: 2-amino-3-ethyl-N-{2-[(4-fluorobenzoyl)amino]ethyl}-3H-imidazo[4,5-b]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.208745
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.90249616
• LogD (pH = 7.4): 0.937688
• Log P: 0.9381572
• 摩尔折射率: 98.8388 cm^3
• 极化性: 36.503 Å^3
• 极化表面积: 114.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.88
• LOG S: -2.89
• 极化表面积: 114.93 Å^2
• 可自由旋转的化学键: 6