4-[3-(1H-imidazol-2-yl)piperidine-1-carbonyl]-2-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazoline

• ChemBase编号: 351791
• 分子式: C21H28N6O
• 平均质量: 380.48662
• 单一同位素质量: 380.23245955
• SMILES: c1(nc(C(=O)N2CC(c3ncc[nH]3)CCC2)c2c(n1)CCCC2)N1CCCC1
• Canonical SMILES: O=C(c1nc(nc2c1CCCC2)N1CCCC1)N1CCCC(C1)c1ncc[nH]1
• InChI: InChI=1S/C21H28N6O/c28-20(27-13-5-6-15(14-27)19-22-9-10-23-19)18-16-7-1-2-8-17(16)24-21(25-18)26-11-3-4-12-26/h9-10,15H,1-8,11-14H2,(H,22,23)
• InChIKey: JNRNOVPPKGIBMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(1H-imidazol-2-yl)piperidine-1-carbonyl]-2-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazoline
• IUPAC传统名: 4-[3-(1H-imidazol-2-yl)piperidine-1-carbonyl]-2-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazoline
• 别名: 4-{[3-(1H-imidazol-2-yl)piperidin-1-yl]carbonyl}-2-pyrrolidin-1-yl-5,6,7,8-tetrahydroquinazoline

理论计算性质

JChem

• Acid pKa: 12.868147
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9264154
• LogD (pH = 7.4): 2.639852
• Log P: 2.68258
• 摩尔折射率: 109.2338 cm^3
• 极化性: 40.539722 Å^3
• 极化表面积: 78.01 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: 1
• Log P: 2.49
• LOG S: -4.1
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 3