4-(1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}piperidin-3-yl)benzoic acid

• ChemBase编号: 680490
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: c1(n2c(nc1C)nccc2)C(=O)N1CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: O=C(c1c(C)nc2n1cccn2)N1CCCC(C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C20H20N4O3/c1-13-17(24-11-3-9-21-20(24)22-13)18(25)23-10-2-4-16(12-23)14-5-7-15(8-6-14)19(26)27/h3,5-9,11,16H,2,4,10,12H2,1H3,(H,26,27)
• InChIKey: UTDSCUBPHFFRMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}piperidin-3-yl)benzoic acid
• IUPAC传统名: 4-(1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}piperidin-3-yl)benzoic acid
• 别名: 4-{1-[(2-methylimidazo[1,2-a]pyrimidin-3-yl)carbonyl]piperidin-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 4.0693703
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.28167728
• LogD (pH = 7.4): -1.9558239
• Log P: 1.1633844
• 摩尔折射率: 102.0952 cm^3
• 极化性: 37.438335 Å^3
• 极化表面积: 87.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.01
• LOG S: -3.57
• 极化表面积: 87.8 Å^2
• 可自由旋转的化学键: 3