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

• ChemBase编号: 638836
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: n1c(c2c(nc1N)ccc(c2)C(=O)O)NCCN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1CCNc1nc(N)nc2c1cc(cc2)C(=O)O
• InChI: InChI=1S/C17H23N5O3/c18-17-20-14-5-4-11(16(24)25)9-13(14)15(21-17)19-6-8-22-7-2-1-3-12(22)10-23/h4-5,9,12,23H,1-3,6-8,10H2,(H,24,25)(H3,18,19,20,21)
• InChIKey: JQJHLRISSREEAM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0015147
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): -2.6283596
• LogD (pH = 7.4): -1.5581063
• Log P: -1.5527276
• 摩尔折射率: 97.334 cm^3
• 极化性: 36.802143 Å^3
• 极化表面积: 124.6 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: 4
• Log P: 0.55
• LOG S: -2.19
• 极化表面积: 124.6 Å^2
• 可自由旋转的化学键: 6