2-amino-4-{[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]amino}quinazoline-6-carboxylic acid

• ChemBase编号: 702418
• 分子式: C15H17N7O2
• 平均质量: 327.34118
• 单一同位素质量: 327.14437282
• SMILES: n1c(c2c(nc1N)ccc(c2)C(=O)O)NCCc1n(cnn1)CC
• Canonical SMILES: CCn1cnnc1CCNc1nc(N)nc2c1cc(cc2)C(=O)O
• InChI: InChI=1S/C15H17N7O2/c1-2-22-8-18-21-12(22)5-6-17-13-10-7-9(14(23)24)3-4-11(10)19-15(16)20-13/h3-4,7-8H,2,5-6H2,1H3,(H,23,24)(H3,16,17,19,20)
• InChIKey: MCQPVOFEZMHJNK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.5898259
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -1.5264105
• LogD (pH = 7.4): -2.0194013
• Log P: -1.5170588
• 摩尔折射率: 92.6657 cm^3
• 极化性: 33.411633 Å^3
• 极化表面积: 131.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 1.0
• LOG S: -2.44
• 极化表面积: 131.84 Å^2
• 可自由旋转的化学键: 6