2-amino-4-{[2-methyl-1-(pyridin-3-yl)propyl]amino}quinazoline-6-carboxylic acid

• ChemBase编号: 831227
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: c1(nc(nc2c1cc(C(=O)O)cc2)N)NC(c1cnccc1)C(C)C
• Canonical SMILES: CC(C(c1cccnc1)Nc1nc(N)nc2c1cc(cc2)C(=O)O)C
• InChI: InChI=1S/C18H19N5O2/c1-10(2)15(12-4-3-7-20-9-12)22-16-13-8-11(17(24)25)5-6-14(13)21-18(19)23-16/h3-10,15H,1-2H3,(H,24,25)(H3,19,21,22,23)
• InChIKey: ZCJXIGDZXVBNAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-{[2-methyl-1-(pyridin-3-yl)propyl]amino}quinazoline-6-carboxylic acid
• IUPAC传统名: 2-amino-4-{[2-methyl-1-(pyridin-3-yl)propyl]amino}quinazoline-6-carboxylic acid
• 别名: 2-amino-4-[(2-methyl-1-pyridin-3-ylpropyl)amino]quinazoline-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0906694
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.7016573
• LogD (pH = 7.4): 0.23489475
• Log P: 0.71624
• 摩尔折射率: 97.0805 cm^3
• 极化性: 36.699844 Å^3
• 极化表面积: 114.02 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: 5
• 质子供体: 3
• Log P: 3.17
• LOG S: -3.06
• 极化表面积: 114.02 Å^2
• 可自由旋转的化学键: 5