2-(ethylamino)-N-[2-(4-oxo-3,4-dihydroquinazolin-2-yl)ethyl]pyrimidine-5-carboxamide

• ChemBase编号: 364324
• 分子式: C17H18N6O2
• 平均质量: 338.36382
• 单一同位素质量: 338.14912385
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CCNC(=O)c1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NCCc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C17H18N6O2/c1-2-18-17-20-9-11(10-21-17)15(24)19-8-7-14-22-13-6-4-3-5-12(13)16(25)23-14/h3-6,9-10H,2,7-8H2,1H3,(H,19,24)(H,18,20,21)(H,22,23,25)
• InChIKey: LLNFVISRRLFENO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylamino)-N-[2-(4-oxo-3,4-dihydroquinazolin-2-yl)ethyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-(ethylamino)-N-[2-(4-oxo-3H-quinazolin-2-yl)ethyl]pyrimidine-5-carboxamide
• 别名: 2-(ethylamino)-N-[2-(4-oxo-3,4-dihydro-2-quinazolinyl)ethyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.896208
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.34079376
• LogD (pH = 7.4): 0.34316328
• Log P: 0.34420618
• 摩尔折射率: 97.116 cm^3
• 极化性: 34.17339 Å^3
• 极化表面积: 108.37 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: 0.19
• LOG S: -3.14
• 极化表面积: 112.66 Å^2
• 可自由旋转的化学键: 6