2-{6-hydroxy-4-[2-(methylamino)pyridine-4-carbonyl]-1,4-diazepan-1-yl}acetic acid

• ChemBase编号: 817682
• 分子式: C14H20N4O4
• 平均质量: 308.333
• 单一同位素质量: 308.14845514
• SMILES: N1(C(=O)c2cc(ncc2)NC)CC(CN(CC(=O)O)CC1)O
• Canonical SMILES: CNc1nccc(c1)C(=O)N1CCN(CC(C1)O)CC(=O)O
• InChI: InChI=1S/C14H20N4O4/c1-15-12-6-10(2-3-16-12)14(22)18-5-4-17(9-13(20)21)7-11(19)8-18/h2-3,6,11,19H,4-5,7-9H2,1H3,(H,15,16)(H,20,21)
• InChIKey: FKJGTAKRKQCUKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{6-hydroxy-4-[2-(methylamino)pyridine-4-carbonyl]-1,4-diazepan-1-yl}acetic acid
• IUPAC传统名: {6-hydroxy-4-[2-(methylamino)pyridine-4-carbonyl]-1,4-diazepan-1-yl}acetic acid
• 别名: {6-hydroxy-4-[2-(methylamino)isonicotinoyl]-1,4-diazepan-1-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 0.9952681
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -3.9893343
• LogD (pH = 7.4): -3.9846373
• Log P: -3.934944
• 摩尔折射率: 81.3774 cm^3
• 极化性: 30.169806 Å^3
• 极化表面积: 106.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.84
• LOG S: -4.11
• 极化表面积: 106.0 Å^2
• 可自由旋转的化学键: 4