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

• ChemBase编号: 723744
• 分子式: C17H23ClN4O
• 平均质量: 334.84372
• 单一同位素质量: 334.15603906
• SMILES: n12c(c(nc1ccc(c2)Cl)C)C(=O)NCCC1CN(CCC1)C
• Canonical SMILES: CN1CCCC(C1)CCNC(=O)c1c(C)nc2n1cc(Cl)cc2
• InChI: InChI=1S/C17H23ClN4O/c1-12-16(22-11-14(18)5-6-15(22)20-12)17(23)19-8-7-13-4-3-9-21(2)10-13/h5-6,11,13H,3-4,7-10H2,1-2H3,(H,19,23)
• InChIKey: UFPJOCFXQMYDKL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.928649
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.0015051
• LogD (pH = 7.4): -0.58088094
• Log P: 1.4212573
• 摩尔折射率: 94.0554 cm^3
• 极化性: 35.30773 Å^3
• 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.75
• LOG S: -3.99
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 4