4-[4-(2-methyl-1H-imidazole-4-carbonyl)piperazin-1-yl]quinazoline

• ChemBase编号: 834112
• 分子式: C17H18N6O
• 平均质量: 322.36442
• 单一同位素质量: 322.15420923
• SMILES: c1(nc([nH]c1)C)C(=O)N1CCN(c2c3c(ncn2)cccc3)CC1
• Canonical SMILES: Cc1[nH]cc(n1)C(=O)N1CCN(CC1)c1ncnc2c1cccc2
• InChI: InChI=1S/C17H18N6O/c1-12-18-10-15(21-12)17(24)23-8-6-22(7-9-23)16-13-4-2-3-5-14(13)19-11-20-16/h2-5,10-11H,6-9H2,1H3,(H,18,21)
• InChIKey: INRZQAQBDIPTPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2-methyl-1H-imidazole-4-carbonyl)piperazin-1-yl]quinazoline
• IUPAC传统名: 4-[4-(2-methyl-1H-imidazole-4-carbonyl)piperazin-1-yl]quinazoline
• 别名: 4-{4-[(2-methyl-1H-imidazol-4-yl)carbonyl]-1-piperazinyl}quinazoline

理论计算性质

JChem

• Acid pKa: 11.420643
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3530174
• LogD (pH = 7.4): 1.4449047
• Log P: 1.4461973
• 摩尔折射率: 91.5579 cm^3
• 极化性: 34.834732 Å^3
• 极化表面积: 78.01 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: 0.15
• LOG S: -3.89
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 2