6-chloro-3-fluoro-N-[2-(pyrrolidin-1-yl)ethyl]imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 660648
• 分子式: C14H16ClFN4O
• 平均质量: 310.7544432
• 单一同位素质量: 310.09966705
• SMILES: c1(c(n2c(n1)ccc(c2)Cl)F)C(=O)NCCN1CCCC1
• Canonical SMILES: Clc1ccc2n(c1)c(F)c(n2)C(=O)NCCN1CCCC1
• InChI: InChI=1S/C14H16ClFN4O/c15-10-3-4-11-18-12(13(16)20(11)9-10)14(21)17-5-8-19-6-1-2-7-19/h3-4,9H,1-2,5-8H2,(H,17,21)
• InChIKey: ADGGEVIRGQDPMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-3-fluoro-N-[2-(pyrrolidin-1-yl)ethyl]imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 6-chloro-3-fluoro-N-[2-(pyrrolidin-1-yl)ethyl]imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 6-chloro-3-fluoro-N-(2-pyrrolidin-1-ylethyl)imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 11.566634
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2643917
• LogD (pH = 7.4): 0.5066817
• Log P: 1.2796688
• 摩尔折射率: 80.0753 cm^3
• 极化性: 29.614893 Å^3

Provided by Chembridge

• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 1.24
• LOG S: -2.52