3-fluoro-N,7-dimethyl-N-[(1-phenylpyrrolidin-3-yl)methyl]imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 658307
• 分子式: C21H23FN4O
• 平均质量: 366.4319232
• 单一同位素质量: 366.1855896
• SMILES: c1(nc2n(c1F)ccc(c2)C)C(=O)N(CC1CN(c2ccccc2)CC1)C
• Canonical SMILES: Cc1ccn2c(c1)nc(c2F)C(=O)N(CC1CCN(C1)c1ccccc1)C
• InChI: InChI=1S/C21H23FN4O/c1-15-8-11-26-18(12-15)23-19(20(26)22)21(27)24(2)13-16-9-10-25(14-16)17-6-4-3-5-7-17/h3-8,11-12,16H,9-10,13-14H2,1-2H3
• InChIKey: GZGUCWDGNYJDBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-N,7-dimethyl-N-[(1-phenylpyrrolidin-3-yl)methyl]imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 3-fluoro-N,7-dimethyl-N-[(1-phenylpyrrolidin-3-yl)methyl]imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 3-fluoro-N,7-dimethyl-N-[(1-phenyl-3-pyrrolidinyl)methyl]imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• 极化性: 38.610172 Å^3
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.812204
• LogD (pH = 7.4): 2.9615166
• Log P: 2.9637947
• 摩尔折射率: 105.7161 cm^3

Provided by Chembridge

• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 2
• 质子供体: 0
• Log P: 2.13
• LOG S: -3.69