2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]-N-[2-(4-oxo-3,4-dihydroquinazolin-2-yl)ethyl]acetamide

• ChemBase编号: 838734
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CCNC(=O)CC1N(C(C)C)CCNC1=O
• Canonical SMILES: O=C(CC1C(=O)NCCN1C(C)C)NCCc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C19H25N5O3/c1-12(2)24-10-9-21-19(27)15(24)11-17(25)20-8-7-16-22-14-6-4-3-5-13(14)18(26)23-16/h3-6,12,15H,7-11H2,1-2H3,(H,20,25)(H,21,27)(H,22,23,26)
• InChIKey: QOCJTFNWFQNXJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]-N-[2-(4-oxo-3,4-dihydroquinazolin-2-yl)ethyl]acetamide
• IUPAC传统名: 2-(1-isopropyl-3-oxopiperazin-2-yl)-N-[2-(4-oxo-3H-quinazolin-2-yl)ethyl]acetamide
• 别名: 2-(1-isopropyl-3-oxopiperazin-2-yl)-N-[2-(4-oxo-3,4-dihydroquinazolin-2-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.89693
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.8653845
• LogD (pH = 7.4): -0.43483028
• Log P: -0.2577877
• 摩尔折射率: 102.7684 cm^3
• 极化性: 38.488373 Å^3
• 极化表面积: 102.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.34
• LOG S: -3.51
• 极化表面积: 107.19 Å^2
• 可自由旋转的化学键: 6