3-(2-amino-6-benzoyl-3,4-dihydroquinazolin-3-yl)-N-cyclohexyl-N-methylpropanamide

• ChemBase编号: 6352
• 分子式: C25H30N4O2
• 平均质量: 418.5313
• 单一同位素质量: 418.23687622
• SMILES: CN(C(=O)CCN1Cc2cc(C(=O)c3ccccc3)ccc2N=C1N)C1CCCCC1
• Canonical SMILES: CN(C(=O)CCN1Cc2cc(ccc2N=C1N)C(=O)c1ccccc1)C1CCCCC1
• InChI: InChI=1S/C25H30N4O2/c1-28(21-10-6-3-7-11-21)23(30)14-15-29-17-20-16-19(12-13-22(20)27-25(29)26)24(31)18-8-4-2-5-9-18/h2,4-5,8-9,12-13,16,21H,3,6-7,10-11,14-15,17H2,1H3,(H2,26,27)
• InChIKey: KTRFBFMYAJOXLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-amino-6-benzoyl-3,4-dihydroquinazolin-3-yl)-N-cyclohexyl-N-methylpropanamide
• IUPAC传统名: 3-(2-amino-6-benzoyl-4H-quinazolin-3-yl)-N-cyclohexyl-N-methylpropanamide
• 别名: 3-(2-AMINO-6-BENZOYLQUINAZOLIN-3(4H)-YL)-N-CYCLOHEXYL-N-METHYLPROPANAMIDE

登记号

• PubChem SID: 162103425
• PubChem CID: 16741238

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9374112
• LogD (pH = 7.4): 2.1328409
• Log P: 3.3504333
• 摩尔折射率: 124.7456 cm^3
• 极化性: 46.798172 Å^3
• 极化表面积: 79.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.21
• LOG S: -4.24
• 溶解度: 2.42e-02 g/l

详细说明

DrugBank - DB08749

Drug information: experimental