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

• ChemBase编号: 614020
• 分子式: C14H18ClFN4O2
• 平均质量: 328.7697232
• 单一同位素质量: 328.11023174
• SMILES: c1(c(n2c(n1)ccc(c2)Cl)F)C(=O)N(CCN(C)C)CCO
• Canonical SMILES: OCCN(C(=O)c1nc2n(c1F)cc(cc2)Cl)CCN(C)C
• InChI: InChI=1S/C14H18ClFN4O2/c1-18(2)5-6-19(7-8-21)14(22)12-13(16)20-9-10(15)3-4-11(20)17-12/h3-4,9,21H,5-8H2,1-2H3
• InChIKey: COTAKYPBAGXESH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.573486
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4468484
• LogD (pH = 7.4): -0.6913841
• Log P: 0.40744546
• 摩尔折射率: 83.7233 cm^3
• 极化性: 31.00007 Å^3
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.03
• LOG S: -2.93
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 6