2-{2-[(pentan-3-yl)amino]pyrimidin-4-yl}pyridine-4-carboxylic acid

• ChemBase编号: 495680
• 分子式: C15H18N4O2
• 平均质量: 286.32902
• 单一同位素质量: 286.14297584
• SMILES: c1(nc(c2cc(C(=O)O)ccn2)ccn1)NC(CC)CC
• Canonical SMILES: CCC(Nc1nccc(n1)c1nccc(c1)C(=O)O)CC
• InChI: InChI=1S/C15H18N4O2/c1-3-11(4-2)18-15-17-8-6-12(19-15)13-9-10(14(20)21)5-7-16-13/h5-9,11H,3-4H2,1-2H3,(H,20,21)(H,17,18,19)
• InChIKey: OHFJJMWBCWWKGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(pentan-3-yl)amino]pyrimidin-4-yl}pyridine-4-carboxylic acid
• IUPAC传统名: 2-[2-(pentan-3-ylamino)pyrimidin-4-yl]pyridine-4-carboxylic acid
• 别名: 2-{2-[(1-ethylpropyl)amino]pyrimidin-4-yl}isonicotinic acid

理论计算性质

JChem

• Acid pKa: 3.6712513
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.97105
• LogD (pH = 7.4): -0.46846274
• Log P: 2.5312726
• 摩尔折射率: 80.569 cm^3
• 极化性: 31.270601 Å^3
• 极化表面积: 88.0 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: 2
• Log P: 2.57
• LOG S: -3.48
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 6