2-amino-4-[({2-[(dimethylamino)methyl]phenyl}methyl)(methyl)amino]quinazoline-6-carboxylic acid

• ChemBase编号: 719097
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(c2c(nc(n1)N)ccc(c2)C(=O)O)N(Cc1c(CN(C)C)cccc1)C
• Canonical SMILES: CN(Cc1ccccc1CN(c1nc(N)nc2c1cc(cc2)C(=O)O)C)C
• InChI: InChI=1S/C20H23N5O2/c1-24(2)11-14-6-4-5-7-15(14)12-25(3)18-16-10-13(19(26)27)8-9-17(16)22-20(21)23-18/h4-10H,11-12H2,1-3H3,(H,26,27)(H2,21,22,23)
• InChIKey: KWUKARLLKMJYAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-[({2-[(dimethylamino)methyl]phenyl}methyl)(methyl)amino]quinazoline-6-carboxylic acid
• IUPAC传统名: 2-amino-4-[({2-[(dimethylamino)methyl]phenyl}methyl)(methyl)amino]quinazoline-6-carboxylic acid
• 别名: 2-amino-4-[{2-[(dimethylamino)methyl]benzyl}(methyl)amino]quinazoline-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0981162
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.6818137
• LogD (pH = 7.4): 0.46667433
• Log P: 0.51355815
• 摩尔折射率: 108.6005 cm^3
• 极化性: 40.968033 Å^3
• 极化表面积: 95.58 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: 2
• Log P: 1.35
• LOG S: -3.02
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 6