2-(2-{[(1-ethyl-1H-imidazol-2-yl)methyl](methyl)amino}pyrimidin-4-yl)pyridine-4-carboxylic acid

• ChemBase编号: 568827
• 分子式: C17H18N6O2
• 平均质量: 338.36382
• 单一同位素质量: 338.14912385
• SMILES: c1(nc(c2cc(C(=O)O)ccn2)ccn1)N(Cc1n(ccn1)CC)C
• Canonical SMILES: CCn1ccnc1CN(c1nccc(n1)c1nccc(c1)C(=O)O)C
• InChI: InChI=1S/C17H18N6O2/c1-3-23-9-8-19-15(23)11-22(2)17-20-7-5-13(21-17)14-10-12(16(24)25)4-6-18-14/h4-10H,3,11H2,1-2H3,(H,24,25)
• InChIKey: HILCCYTXKHHCOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[(1-ethyl-1H-imidazol-2-yl)methyl](methyl)amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• IUPAC传统名: 2-(2-{[(1-ethylimidazol-2-yl)methyl](methyl)amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• 别名: 2-{2-[[(1-ethyl-1H-imidazol-2-yl)methyl](methyl)amino]pyrimidin-4-yl}isonicotinic acid

理论计算性质

JChem

• Acid pKa: 3.6402633
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.57294846
• LogD (pH = 7.4): -0.65156525
• Log P: 0.6504938
• 摩尔折射率: 93.1281 cm^3
• 极化性: 35.762146 Å^3
• 极化表面积: 97.03 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: 6
• 质子供体: 1
• Log P: 1.95
• LOG S: -3.33
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 6