2-amino-4-{[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino}quinazoline-6-carboxylic acid

• ChemBase编号: 534101
• 分子式: C15H16N6O3
• 平均质量: 328.32594
• 单一同位素质量: 328.1283884
• SMILES: c1(c2c(nc(n1)N)ccc(c2)C(=O)O)N(Cc1nc(on1)CC)C
• Canonical SMILES: CCc1onc(n1)CN(c1nc(N)nc2c1cc(cc2)C(=O)O)C
• InChI: InChI=1S/C15H16N6O3/c1-3-12-18-11(20-24-12)7-21(2)13-9-6-8(14(22)23)4-5-10(9)17-15(16)19-13/h4-6H,3,7H2,1-2H3,(H,22,23)(H2,16,17,19)
• InChIKey: DDQPUEQYMBLDPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-{[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino}quinazoline-6-carboxylic acid
• IUPAC传统名: 2-amino-4-{[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino}quinazoline-6-carboxylic acid
• 别名: 2-amino-4-[[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino]quinazoline-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0979683
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 0.51943964
• LogD (pH = 7.4): -0.087139815
• Log P: 0.53507817
• 摩尔折射率: 89.2522 cm^3
• 极化性: 32.68894 Å^3
• 极化表面积: 131.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.98
• LOG S: -3.29
• 极化表面积: 131.26 Å^2
• 可自由旋转的化学键: 5