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

• ChemBase编号: 346080
• 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(CCc1nc(on1)C)C
• Canonical SMILES: Nc1nc(N(CCc2noc(n2)C)C)c2c(n1)ccc(c2)C(=O)O
• InChI: InChI=1S/C15H16N6O3/c1-8-17-12(20-24-8)5-6-21(2)13-10-7-9(14(22)23)3-4-11(10)18-15(16)19-13/h3-4,7H,5-6H2,1-2H3,(H,22,23)(H2,16,18,19)
• InChIKey: XFVHYFZPDYJESA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.098459
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 0.059872296
• LogD (pH = 7.4): -0.5035365
• Log P: 0.07383679
• 摩尔折射率: 89.3247 cm^3
• 极化性: 32.6148 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: 1.55
• LOG S: -2.92
• 极化表面积: 131.26 Å^2
• 可自由旋转的化学键: 5