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

• ChemBase编号: 665345
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: c1(=O)c2c(ncn1C)cc(C(=O)N1CC(c3ncc[nH]3)CCC1)cc2
• Canonical SMILES: O=C(c1ccc2c(c1)ncn(c2=O)C)N1CCCC(C1)c1ncc[nH]1
• InChI: InChI=1S/C18H19N5O2/c1-22-11-21-15-9-12(4-5-14(15)18(22)25)17(24)23-8-2-3-13(10-23)16-19-6-7-20-16/h4-7,9,11,13H,2-3,8,10H2,1H3,(H,19,20)
• InChIKey: RDZMYLQZSOMDGV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.868147
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.0797465
• LogD (pH = 7.4): 0.6338841
• Log P: 0.67661464
• 摩尔折射率: 95.7056 cm^3
• 极化性: 34.572243 Å^3
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.14
• LOG S: -2.0
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 2