7-[3-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-3-methyl-3,4-dihydroquinazolin-4-one

• ChemBase编号: 362576
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(=O)c2c(ncn1C)cc(C(=O)N1CC(c3n(ccn3)CC)CCC1)cc2
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)C(=O)c1ccc2c(c1)ncn(c2=O)C
• InChI: InChI=1S/C20H23N5O2/c1-3-24-10-8-21-18(24)15-5-4-9-25(12-15)19(26)14-6-7-16-17(11-14)22-13-23(2)20(16)27/h6-8,10-11,13,15H,3-5,9,12H2,1-2H3
• InChIKey: TYQYJTQINSJLGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[3-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-3-methyl-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 7-[3-(1-ethylimidazol-2-yl)piperidine-1-carbonyl]-3-methylquinazolin-4-one
• 别名: 7-{[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]carbonyl}-3-methylquinazolin-4(3H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.587938
• LogD (pH = 7.4): 1.228043
• Log P: 1.2570987
• 摩尔折射率: 105.3509 cm^3
• 极化性: 38.163666 Å^3
• 极化表面积: 70.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.37
• LOG S: -2.86
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 3