2-{2-[(3,4-dimethoxyphenyl)methyl]pyrimidin-4-yl}pyridine-4-carboxylic acid

• ChemBase编号: 758979
• 分子式: C19H17N3O4
• 平均质量: 351.35598
• 单一同位素质量: 351.12190604
• SMILES: n1c(nccc1c1cc(C(=O)O)ccn1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)Cc1nccc(n1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C19H17N3O4/c1-25-16-4-3-12(9-17(16)26-2)10-18-21-8-6-14(22-18)15-11-13(19(23)24)5-7-20-15/h3-9,11H,10H2,1-2H3,(H,23,24)
• InChIKey: KXORSVJXFJPYJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(3,4-dimethoxyphenyl)methyl]pyrimidin-4-yl}pyridine-4-carboxylic acid
• IUPAC传统名: 2-{2-[(3,4-dimethoxyphenyl)methyl]pyrimidin-4-yl}pyridine-4-carboxylic acid
• 别名: 2-[2-(3,4-dimethoxybenzyl)pyrimidin-4-yl]isonicotinic acid

理论计算性质

JChem

• Acid pKa: 3.5900362
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.828706
• LogD (pH = 7.4): -0.6488634
• Log P: 2.738188
• 摩尔折射率: 94.4865 cm^3
• 极化性: 37.318993 Å^3
• 极化表面积: 94.43 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: 7
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.49
• 极化表面积: 94.43 Å^2
• 可自由旋转的化学键: 6