2-[(3-{[(5-methylpyrazin-2-yl)methyl]carbamoyl}phenyl)amino]acetic acid

• ChemBase编号: 784465
• 分子式: C15H16N4O3
• 平均质量: 300.31254
• 单一同位素质量: 300.12224039
• SMILES: C(=O)(NCc1ncc(nc1)C)c1cc(NCC(=O)O)ccc1
• Canonical SMILES: OC(=O)CNc1cccc(c1)C(=O)NCc1cnc(cn1)C
• InChI: InChI=1S/C15H16N4O3/c1-10-6-17-13(7-16-10)8-19-15(22)11-3-2-4-12(5-11)18-9-14(20)21/h2-7,18H,8-9H2,1H3,(H,19,22)(H,20,21)
• InChIKey: MPUXNMCIDLJYJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-{[(5-methylpyrazin-2-yl)methyl]carbamoyl}phenyl)amino]acetic acid
• IUPAC传统名: [(3-{[(5-methylpyrazin-2-yl)methyl]carbamoyl}phenyl)amino]acetic acid
• 别名: {[3-({[(5-methylpyrazin-2-yl)methyl]amino}carbonyl)phenyl]amino}acetic acid

理论计算性质

JChem

• Acid pKa: 2.280893
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.3032603
• LogD (pH = 7.4): -3.781811
• Log P: -1.2884489
• 摩尔折射率: 80.6796 cm^3
• 极化性: 29.95482 Å^3
• 极化表面积: 104.21 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: 5
• 质子供体: 3
• Log P: 0.18
• LOG S: -2.86
• 极化表面积: 104.21 Å^2
• 可自由旋转的化学键: 6