3-fluoro-N-methyl-N-(1-methylpyrrolidin-3-yl)imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 845594
• 分子式: C14H17FN4O
• 平均质量: 276.3093832
• 单一同位素质量: 276.1386394
• SMILES: c1(c(n2c(n1)cccc2)F)C(=O)N(C1CN(CC1)C)C
• Canonical SMILES: CN1CCC(C1)N(C(=O)c1nc2n(c1F)cccc2)C
• InChI: InChI=1S/C14H17FN4O/c1-17-8-6-10(9-17)18(2)14(20)12-13(15)19-7-4-3-5-11(19)16-12/h3-5,7,10H,6,8-9H2,1-2H3
• InChIKey: RLDCSWZBRSAKSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-N-methyl-N-(1-methylpyrrolidin-3-yl)imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 3-fluoro-N-methyl-N-(1-methylpyrrolidin-3-yl)imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 3-fluoro-N-methyl-N-(1-methylpyrrolidin-3-yl)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): -1.9733382
• LogD (pH = 7.4): -0.21600851
• Log P: 0.44170466
• 摩尔折射率: 75.1928 cm^3
• 极化性: 27.67627 Å^3
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.06
• LOG S: -2.58
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 2