2-{[3-({2-[(3-methylpyridin-2-yl)amino]ethyl}carbamoyl)phenyl]amino}acetic acid

• ChemBase编号: 463938
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: C(=O)(c1cc(NCC(=O)O)ccc1)NCCNc1ncccc1C
• Canonical SMILES: OC(=O)CNc1cccc(c1)C(=O)NCCNc1ncccc1C
• InChI: InChI=1S/C17H20N4O3/c1-12-4-3-7-18-16(12)19-8-9-20-17(24)13-5-2-6-14(10-13)21-11-15(22)23/h2-7,10,21H,8-9,11H2,1H3,(H,18,19)(H,20,24)(H,22,23)
• InChIKey: OENOMYLKCPAMIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-({2-[(3-methylpyridin-2-yl)amino]ethyl}carbamoyl)phenyl]amino}acetic acid
• IUPAC传统名: {[3-({2-[(3-methylpyridin-2-yl)amino]ethyl}carbamoyl)phenyl]amino}acetic acid
• 别名: ({3-[({2-[(3-methylpyridin-2-yl)amino]ethyl}amino)carbonyl]phenyl}amino)acetic acid

理论计算性质

JChem

• 极化性: 33.808876 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
• Acid pKa: 2.321786
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -0.6061005
• LogD (pH = 7.4): -1.0065992
• Log P: -0.58474386
• 摩尔折射率: 93.7921 cm^3

Provided by Chembridge

• 极化表面积: 103.35 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 4
• Log P: 1.83
• LOG S: -3.16