N-[2-({2,6-dimethylimidazo[1,2-a]pyridin-3-yl}formamido)ethyl]-4-fluorobenzamide

• ChemBase编号: 736933
• 分子式: C19H19FN4O2
• 平均质量: 354.3781632
• 单一同位素质量: 354.14920409
• SMILES: n12c(c(nc1ccc(c2)C)C)C(=O)NCCNC(=O)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCCNC(=O)c1c(C)nc2n1cc(C)cc2
• InChI: InChI=1S/C19H19FN4O2/c1-12-3-8-16-23-13(2)17(24(16)11-12)19(26)22-10-9-21-18(25)14-4-6-15(20)7-5-14/h3-8,11H,9-10H2,1-2H3,(H,21,25)(H,22,26)
• InChIKey: HCTIYTZLWMXHDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-({2,6-dimethylimidazo[1,2-a]pyridin-3-yl}formamido)ethyl]-4-fluorobenzamide
• IUPAC传统名: N-[2-({2,6-dimethylimidazo[1,2-a]pyridin-3-yl}formamido)ethyl]-4-fluorobenzamide
• 别名: N-{2-[(4-fluorobenzoyl)amino]ethyl}-2,6-dimethylimidazo[1,2-a]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.725819
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2925515
• LogD (pH = 7.4): 1.4155626
• Log P: 1.4173976
• 摩尔折射率: 97.7022 cm^3
• 极化性: 35.470478 Å^3
• 极化表面积: 75.5 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: 2
• Log P: 3.01
• LOG S: -4.35
• 极化表面积: 75.5 Å^2
• 可自由旋转的化学键: 5