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

• ChemBase编号: 838259
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: n1c(c2c(nc1N)ccc(c2)C(=O)O)NC[C@H]1N(CCC1)CC
• Canonical SMILES: CCN1CCC[C@H]1CNc1nc(N)nc2c1cc(cc2)C(=O)O
• InChI: InChI=1S/C16H21N5O2/c1-2-21-7-3-4-11(21)9-18-14-12-8-10(15(22)23)5-6-13(12)19-16(17)20-14/h5-6,8,11H,2-4,7,9H2,1H3,(H,22,23)(H3,17,18,19,20)/t11-/m0/s1
• InChIKey: RCWPYCHRAAFNBH-NSHDSACASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9986508
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.0444787
• LogD (pH = 7.4): -0.96839076
• Log P: -0.9248534
• 摩尔折射率: 91.1893 cm^3
• 极化性: 34.331833 Å^3
• 极化表面积: 104.37 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: 1.1
• LOG S: -2.44
• 极化表面积: 104.37 Å^2
• 可自由旋转的化学键: 5