6-(1-{6-chloroimidazo[1,2-a]pyridine-2-carbonyl}piperidin-4-yl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 603167
• 分子式: C17H16ClN5O2
• 平均质量: 357.79424
• 单一同位素质量: 357.09925246
• SMILES: c1(nc2n(c1)cc(cc2)Cl)C(=O)N1CCC(c2cc(=O)[nH]cn2)CC1
• Canonical SMILES: Clc1ccc2n(c1)cc(n2)C(=O)N1CCC(CC1)c1nc[nH]c(=O)c1
• InChI: InChI=1S/C17H16ClN5O2/c18-12-1-2-15-21-14(9-23(15)8-12)17(25)22-5-3-11(4-6-22)13-7-16(24)20-10-19-13/h1-2,7-11H,3-6H2,(H,19,20,24)
• InChIKey: LEDRGWOIKCLIHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(1-{6-chloroimidazo[1,2-a]pyridine-2-carbonyl}piperidin-4-yl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-(1-{6-chloroimidazo[1,2-a]pyridine-2-carbonyl}piperidin-4-yl)-3H-pyrimidin-4-one
• 别名: 6-{1-[(6-chloroimidazo[1,2-a]pyridin-2-yl)carbonyl]piperidin-4-yl}pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.429667
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.62786525
• LogD (pH = 7.4): 0.6285276
• Log P: 0.6321564
• 摩尔折射率: 95.4517 cm^3
• 极化性: 34.895134 Å^3
• 极化表面积: 79.07 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.1
• LOG S: -3.04
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 2