1-{imidazo[1,2-a]pyrimidine-2-carbonyl}-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 440308
• 分子式: C17H18N6O3
• 平均质量: 354.36322
• 单一同位素质量: 354.14403847
• SMILES: c1(nc2n(c1)cccn2)C(=O)N1CCC(n2ncc(c2)C)(C(=O)O)CC1
• Canonical SMILES: Cc1cnn(c1)C1(CCN(CC1)C(=O)c1cn2c(n1)nccc2)C(=O)O
• InChI: InChI=1S/C17H18N6O3/c1-12-9-19-23(10-12)17(15(25)26)3-7-21(8-4-17)14(24)13-11-22-6-2-5-18-16(22)20-13/h2,5-6,9-11H,3-4,7-8H2,1H3,(H,25,26)
• InChIKey: ZYKUNDUVEMEFCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{imidazo[1,2-a]pyrimidine-2-carbonyl}-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-{imidazo[1,2-a]pyrimidine-2-carbonyl}-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-(imidazo[1,2-a]pyrimidin-2-ylcarbonyl)-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.458043
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.1025224
• LogD (pH = 7.4): -3.4444468
• Log P: -0.22275385
• 摩尔折射率: 104.8794 cm^3
• 极化性: 34.358463 Å^3
• 极化表面积: 105.62 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: 6
• 质子供体: 1
• Log P: -0.35
• LOG S: -2.79
• 极化表面积: 105.62 Å^2
• 可自由旋转的化学键: 3