3-(4-methoxy-2-methylbenzoyl)-1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}piperidine

• ChemBase编号: 729117
• 分子式: C22H24N4O3
• 平均质量: 392.45096
• 单一同位素质量: 392.18484065
• SMILES: c1(n2c(nc1C)nccc2)C(=O)N1CC(C(=O)c2c(cc(cc2)OC)C)CCC1
• Canonical SMILES: COc1ccc(c(c1)C)C(=O)C1CCCN(C1)C(=O)c1c(C)nc2n1cccn2
• InChI: InChI=1S/C22H24N4O3/c1-14-12-17(29-3)7-8-18(14)20(27)16-6-4-10-25(13-16)21(28)19-15(2)24-22-23-9-5-11-26(19)22/h5,7-9,11-12,16H,4,6,10,13H2,1-3H3
• InChIKey: VBEKTLAGPPJINB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methoxy-2-methylbenzoyl)-1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}piperidine
• IUPAC传统名: 3-(4-methoxy-2-methylbenzoyl)-1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}piperidine
• 别名: (4-methoxy-2-methylphenyl){1-[(2-methylimidazo[1,2-a]pyrimidin-3-yl)carbonyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.67481
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4955902
• LogD (pH = 7.4): 1.495665
• Log P: 1.4956659
• 摩尔折射率: 111.6798 cm^3
• 极化性: 41.278416 Å^3
• 极化表面积: 76.8 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: 6
• 质子供体: 0
• Log P: 2.25
• LOG S: -3.65
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 3