2-{2-[methyl(quinolin-2-ylmethyl)amino]pyrimidin-4-yl}pyridine-4-carboxylic acid

• ChemBase编号: 682845
• 分子式: C21H17N5O2
• 平均质量: 371.39198
• 单一同位素质量: 371.13822481
• SMILES: c1(nc(c2cc(C(=O)O)ccn2)ccn1)N(Cc1nc2c(cc1)cccc2)C
• Canonical SMILES: CN(c1nccc(n1)c1nccc(c1)C(=O)O)Cc1ccc2c(n1)cccc2
• InChI: InChI=1S/C21H17N5O2/c1-26(13-16-7-6-14-4-2-3-5-17(14)24-16)21-23-11-9-18(25-21)19-12-15(20(27)28)8-10-22-19/h2-12H,13H2,1H3,(H,27,28)
• InChIKey: YDBXGVSATACUSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[methyl(quinolin-2-ylmethyl)amino]pyrimidin-4-yl}pyridine-4-carboxylic acid
• IUPAC传统名: 2-{2-[methyl(quinolin-2-ylmethyl)amino]pyrimidin-4-yl}pyridine-4-carboxylic acid
• 别名: 2-{2-[methyl(quinolin-2-ylmethyl)amino]pyrimidin-4-yl}isonicotinic acid

理论计算性质

JChem

• Acid pKa: 3.8923845
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.7500807
• LogD (pH = 7.4): 0.31290323
• Log P: 2.9619858
• 摩尔折射率: 104.6001 cm^3
• 极化性: 41.971302 Å^3
• 极化表面积: 92.1 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.27
• LOG S: -4.7
• 极化表面积: 92.1 Å^2
• 可自由旋转的化学键: 5