6-chloro-2-methyl-N-[2-(4-methylmorpholin-2-yl)ethyl]imidazo[1,2-a]pyridine-3-carboxamide

• ChemBase编号: 350995
• 分子式: C16H21ClN4O2
• 平均质量: 336.81654
• 单一同位素质量: 336.13530361
• SMILES: n12c(c(nc1ccc(c2)Cl)C)C(=O)NCCC1OCCN(C1)C
• Canonical SMILES: Cc1nc2n(c1C(=O)NCCC1CN(C)CCO1)cc(cc2)Cl
• InChI: InChI=1S/C16H21ClN4O2/c1-11-15(21-9-12(17)3-4-14(21)19-11)16(22)18-6-5-13-10-20(2)7-8-23-13/h3-4,9,13H,5-8,10H2,1-2H3,(H,18,22)
• InChIKey: FUXIKNCAEVICTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-2-methyl-N-[2-(4-methylmorpholin-2-yl)ethyl]imidazo[1,2-a]pyridine-3-carboxamide
• IUPAC传统名: 6-chloro-2-methyl-N-[2-(4-methylmorpholin-2-yl)ethyl]imidazo[1,2-a]pyridine-3-carboxamide
• 别名: 6-chloro-2-methyl-N-[2-(4-methylmorpholin-2-yl)ethyl]imidazo[1,2-a]pyridine-3-carboxamide

理论计算性质

JChem

• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子供体: 1
• LogD (pH = 5.5): -1.3489242
• LogD (pH = 7.4): 0.19905835
• Log P: 0.40915263
• 摩尔折射率: 90.8145 cm^3
• 极化性: 34.190804 Å^3
• Acid pKa: 15.927469
• 质子受体: 4

Provided by Chembridge

• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 1.39
• LOG S: -2.84