2-{[2-({2-[(4-methylpyridin-2-yl)amino]ethyl}carbamoyl)phenyl]amino}acetic acid

• ChemBase编号: 723965
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: c1(C(=O)NCCNc2nccc(c2)C)c(NCC(=O)O)cccc1
• Canonical SMILES: OC(=O)CNc1ccccc1C(=O)NCCNc1nccc(c1)C
• InChI: InChI=1S/C17H20N4O3/c1-12-6-7-18-15(10-12)19-8-9-20-17(24)13-4-2-3-5-14(13)21-11-16(22)23/h2-7,10,21H,8-9,11H2,1H3,(H,18,19)(H,20,24)(H,22,23)
• InChIKey: IPAVYYLVWZEJPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-({2-[(4-methylpyridin-2-yl)amino]ethyl}carbamoyl)phenyl]amino}acetic acid
• IUPAC传统名: {[2-({2-[(4-methylpyridin-2-yl)amino]ethyl}carbamoyl)phenyl]amino}acetic acid
• 别名: ({2-[({2-[(4-methylpyridin-2-yl)amino]ethyl}amino)carbonyl]phenyl}amino)acetic acid

理论计算性质

JChem

• Acid pKa: 3.9643543
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 0.099552915
• LogD (pH = 7.4): -0.18640092
• Log P: 0.08757229
• 摩尔折射率: 93.7921 cm^3
• 极化性: 33.80841 Å^3
• 极化表面积: 103.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: 2.23
• LOG S: -3.5
• 极化表面积: 103.35 Å^2
• 可自由旋转的化学键: 8