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

• ChemBase编号: 726614
• 分子式: C17H15N5O2
• 平均质量: 321.3333
• 单一同位素质量: 321.12257475
• SMILES: c1(nc(c2cc(C(=O)O)ccn2)ccn1)N(Cc1ncccc1)C
• Canonical SMILES: CN(c1nccc(n1)c1nccc(c1)C(=O)O)Cc1ccccn1
• InChI: InChI=1S/C17H15N5O2/c1-22(11-13-4-2-3-7-18-13)17-20-9-6-14(21-17)15-10-12(16(23)24)5-8-19-15/h2-10H,11H2,1H3,(H,23,24)
• InChIKey: WERLVSBPNWSFEN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5366147
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.388295
• LogD (pH = 7.4): -1.0529824
• Log P: 1.3841286
• 摩尔折射率: 88.5219 cm^3
• 极化性: 34.439514 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: 1.91
• LOG S: -1.88
• 极化表面积: 92.1 Å^2
• 可自由旋转的化学键: 5