2-amino-4-({2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}amino)quinazoline-6-carboxylic acid

• ChemBase编号: 360633
• 分子式: C15H16N6O2S
• 平均质量: 344.39154
• 单一同位素质量: 344.10554478
• SMILES: n1c(c2c(nc1N)ccc(c2)C(=O)O)NCCSc1n(ccn1)C
• Canonical SMILES: Nc1nc(NCCSc2nccn2C)c2c(n1)ccc(c2)C(=O)O
• InChI: InChI=1S/C15H16N6O2S/c1-21-6-4-18-15(21)24-7-5-17-12-10-8-9(13(22)23)2-3-11(10)19-14(16)20-12/h2-4,6,8H,5,7H2,1H3,(H,22,23)(H3,16,17,19,20)
• InChIKey: NTNXVAAIACQYRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-({2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}amino)quinazoline-6-carboxylic acid
• IUPAC传统名: 2-amino-4-({2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}amino)quinazoline-6-carboxylic acid
• 别名: 2-amino-4-({2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}amino)quinazoline-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0970008
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -0.24022146
• LogD (pH = 7.4): -0.56227505
• Log P: -0.1549343
• 摩尔折射率: 95.5863 cm^3
• 极化性: 35.579075 Å^3
• 极化表面积: 118.95 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: 5
• 质子供体: 3
• Log P: 2.81
• LOG S: -4.11
• 极化表面积: 118.95 Å^2
• 可自由旋转的化学键: 6