4-{6-chloro-2-methylimidazo[1,2-a]pyridine-3-carbonyl}-1-methylpiperazine-2-carboxylic acid

• ChemBase编号: 767208
• 分子式: C15H17ClN4O3
• 平均质量: 336.77348
• 单一同位素质量: 336.0989181
• SMILES: c1(n2c(nc1C)ccc(c2)Cl)C(=O)N1CC(N(CC1)C)C(=O)O
• Canonical SMILES: CN1CCN(CC1C(=O)O)C(=O)c1c(C)nc2n1cc(Cl)cc2
• InChI: InChI=1S/C15H17ClN4O3/c1-9-13(20-7-10(16)3-4-12(20)17-9)14(21)19-6-5-18(2)11(8-19)15(22)23/h3-4,7,11H,5-6,8H2,1-2H3,(H,22,23)
• InChIKey: VVSJSZFQCFJHKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{6-chloro-2-methylimidazo[1,2-a]pyridine-3-carbonyl}-1-methylpiperazine-2-carboxylic acid
• IUPAC传统名: 4-{6-chloro-2-methylimidazo[1,2-a]pyridine-3-carbonyl}-1-methylpiperazine-2-carboxylic acid
• 别名: 4-[(6-chloro-2-methylimidazo[1,2-a]pyridin-3-yl)carbonyl]-1-methylpiperazine-2-carboxylic acid

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 0.99
• LOG S: -4.57
• 极化表面积: 78.15 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 5

JChem

• LogD (pH = 5.5): -2.4934
• LogD (pH = 7.4): -2.6657202
• Log P: -2.457037
• 摩尔折射率: 85.962 cm^3
• 极化性: 32.244217 Å^3
• 极化表面积: 78.15 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 0.83220863
• 质子受体: 5
• 质子供体: 1