3-fluoro-5-methyl-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 794335
• 分子式: C18H25FN4O
• 平均质量: 332.4157032
• 单一同位素质量: 332.20123966
• SMILES: c1(c(n2c(n1)cccc2C)F)C(=O)NCC1CN(CC(C)C)CC1
• Canonical SMILES: CC(CN1CCC(C1)CNC(=O)c1nc2n(c1F)c(C)ccc2)C
• InChI: InChI=1S/C18H25FN4O/c1-12(2)10-22-8-7-14(11-22)9-20-18(24)16-17(19)23-13(3)5-4-6-15(23)21-16/h4-6,12,14H,7-11H2,1-3H3,(H,20,24)
• InChIKey: MUTXMFAEHHCXBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-5-methyl-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 3-fluoro-5-methyl-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 3-fluoro-N-[(1-isobutylpyrrolidin-3-yl)methyl]-5-methylimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.595305
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6555823
• LogD (pH = 7.4): -0.57353234
• Log P: 1.6670549
• 摩尔折射率: 94.1736 cm^3
• 极化性: 34.93604 Å^3
• 极化表面积: 49.64 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: 1
• Log P: 2.59
• LOG S: -3.84
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 5