3-fluoro-N,6-dimethyl-N-[1-(pyridin-3-yl)propyl]imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 541441
• 分子式: C18H19FN4O
• 平均质量: 326.3680632
• 单一同位素质量: 326.15428947
• SMILES: c1(c(n2c(n1)ccc(c2)C)F)C(=O)N(C(c1cnccc1)CC)C
• Canonical SMILES: CCC(N(C(=O)c1nc2n(c1F)cc(cc2)C)C)c1cccnc1
• InChI: InChI=1S/C18H19FN4O/c1-4-14(13-6-5-9-20-10-13)22(3)18(24)16-17(19)23-11-12(2)7-8-15(23)21-16/h5-11,14H,4H2,1-3H3
• InChIKey: RRWDWHAVLRDAGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-N,6-dimethyl-N-[1-(pyridin-3-yl)propyl]imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 3-fluoro-N,6-dimethyl-N-[1-(pyridin-3-yl)propyl]imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 3-fluoro-N,6-dimethyl-N-(1-pyridin-3-ylpropyl)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): 2.3654273
• LogD (pH = 7.4): 2.4332228
• Log P: 2.4341779
• 摩尔折射率: 91.0468 cm^3
• 极化性: 33.62282 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: 1.48
• LOG S: -1.54
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 4