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

• ChemBase编号: 395848
• 分子式: C17H17N5O2
• 平均质量: 323.34918
• 单一同位素质量: 323.13822481
• SMILES: c1([nH]c(=O)c2c(n1)cccc2)C(=O)N1CC(c2ncc[nH]2)CCC1
• Canonical SMILES: O=C(c1nc2ccccc2c(=O)[nH]1)N1CCCC(C1)c1ncc[nH]1
• InChI: InChI=1S/C17H17N5O2/c23-16-12-5-1-2-6-13(12)20-15(21-16)17(24)22-9-3-4-11(10-22)14-18-7-8-19-14/h1-2,5-8,11H,3-4,9-10H2,(H,18,19)(H,20,21,23)
• InChIKey: MHFPCHYRIDLZJM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 90.45 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 7.7848067
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.04552991
• LogD (pH = 7.4): 0.6256922
• Log P: 0.64408076
• 摩尔折射率: 89.8381 cm^3
• 极化性: 32.949196 Å^3

Provided by Chembridge

• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 2
• Log P: -0.17
• LOG S: -2.72