3-fluoro-N,8-dimethyl-N-[2-(pyridin-2-yl)ethyl]imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 451463
• 分子式: C17H17FN4O
• 平均质量: 312.3414832
• 单一同位素质量: 312.1386394
• SMILES: c1(c(n2c(n1)c(ccc2)C)F)C(=O)N(CCc1ncccc1)C
• Canonical SMILES: CN(C(=O)c1nc2n(c1F)cccc2C)CCc1ccccn1
• InChI: InChI=1S/C17H17FN4O/c1-12-6-5-10-22-15(18)14(20-16(12)22)17(23)21(2)11-8-13-7-3-4-9-19-13/h3-7,9-10H,8,11H2,1-2H3
• InChIKey: VTSUKXRINPLNKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-N,8-dimethyl-N-[2-(pyridin-2-yl)ethyl]imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 3-fluoro-N,8-dimethyl-N-[2-(pyridin-2-yl)ethyl]imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 3-fluoro-N,8-dimethyl-N-(2-pyridin-2-ylethyl)imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7694595
• LogD (pH = 7.4): 1.8129789
• Log P: 1.813565
• 摩尔折射率: 86.2812 cm^3
• 极化性: 31.79212 Å^3
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.02
• LOG S: -1.05
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 4