2-(4-oxo-3,4-dihydroquinazolin-3-yl)-N-[2-(4-phenylpyrimidin-2-yl)ethyl]acetamide

• ChemBase编号: 654622
• 分子式: C22H19N5O2
• 平均质量: 385.41856
• 单一同位素质量: 385.15387487
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)NCCc1nc(c2ccccc2)ccn1
• Canonical SMILES: O=C(Cn1cnc2c(c1=O)cccc2)NCCc1nccc(n1)c1ccccc1
• InChI: InChI=1S/C22H19N5O2/c28-21(14-27-15-25-19-9-5-4-8-17(19)22(27)29)24-13-11-20-23-12-10-18(26-20)16-6-2-1-3-7-16/h1-10,12,15H,11,13-14H2,(H,24,28)
• InChIKey: DWKPAPOYJJOLCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-oxo-3,4-dihydroquinazolin-3-yl)-N-[2-(4-phenylpyrimidin-2-yl)ethyl]acetamide
• IUPAC传统名: 2-(4-oxoquinazolin-3-yl)-N-[2-(4-phenylpyrimidin-2-yl)ethyl]acetamide
• 别名: 2-(4-oxo-3(4H)-quinazolinyl)-N-[2-(4-phenyl-2-pyrimidinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.881351
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2694473
• LogD (pH = 7.4): 2.2706094
• Log P: 2.2706244
• 摩尔折射率: 110.8508 cm^3
• 极化性: 42.30747 Å^3
• 极化表面积: 87.55 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: 1
• Log P: 1.51
• LOG S: -3.3
• 极化表面积: 89.77 Å^2
• 可自由旋转的化学键: 6