2-amino-4-({[1-(2-hydroxyethyl)piperidin-4-yl]methyl}(methyl)amino)quinazoline-6-carboxylic acid

• ChemBase编号: 635698
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: c1(c2c(nc(n1)N)ccc(c2)C(=O)O)N(CC1CCN(CC1)CCO)C
• Canonical SMILES: OCCN1CCC(CC1)CN(c1nc(N)nc2c1cc(cc2)C(=O)O)C
• InChI: InChI=1S/C18H25N5O3/c1-22(11-12-4-6-23(7-5-12)8-9-24)16-14-10-13(17(25)26)2-3-15(14)20-18(19)21-16/h2-3,10,12,24H,4-9,11H2,1H3,(H,25,26)(H2,19,20,21)
• InChIKey: DJYQUVMVDDTKOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-({[1-(2-hydroxyethyl)piperidin-4-yl]methyl}(methyl)amino)quinazoline-6-carboxylic acid
• IUPAC传统名: 2-amino-4-({[1-(2-hydroxyethyl)piperidin-4-yl]methyl}(methyl)amino)quinazoline-6-carboxylic acid
• 别名: 2-amino-4-[{[1-(2-hydroxyethyl)piperidin-4-yl]methyl}(methyl)amino]quinazoline-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0759592
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -2.5485196
• LogD (pH = 7.4): -1.4014382
• Log P: -1.3487281
• 摩尔折射率: 102.0066 cm^3
• 极化性: 38.640427 Å^3
• 极化表面积: 115.81 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: -0.23
• LOG S: -1.62
• 极化表面积: 115.81 Å^2
• 可自由旋转的化学键: 6