1-(4-chlorophenyl)-N-(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)cyclobutane-1-carboxamide

• ChemBase编号: 404481
• 分子式: C20H21ClN4O
• 平均质量: 368.85994
• 单一同位素质量: 368.14038899
• SMILES: c12nc(cn1cccn2)C(NC(=O)C1(c2ccc(cc2)Cl)CCC1)CC
• Canonical SMILES: CCC(c1cn2c(n1)nccc2)NC(=O)C1(CCC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C20H21ClN4O/c1-2-16(17-13-25-12-4-11-22-19(25)24-17)23-18(26)20(9-3-10-20)14-5-7-15(21)8-6-14/h4-8,11-13,16H,2-3,9-10H2,1H3,(H,23,26)
• InChIKey: GXTBZNCNCSPQAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chlorophenyl)-N-(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)cyclobutane-1-carboxamide
• IUPAC传统名: 1-(4-chlorophenyl)-N-(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)cyclobutane-1-carboxamide
• 别名: 1-(4-chlorophenyl)-N-(1-imidazo[1,2-a]pyrimidin-2-ylpropyl)cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.570388
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4418874
• LogD (pH = 7.4): 3.442881
• Log P: 3.4428964
• 摩尔折射率: 102.6035 cm^3
• 极化性: 39.0732 Å^3
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.97
• LOG S: -4.43
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 5