4-{[2-(pyridin-2-yl)ethyl]amino}pyrimidine-5-carboxylic acid

• ChemBase编号: 795007
• 分子式: C12H12N4O2
• 平均质量: 244.24928
• 单一同位素质量: 244.09602564
• SMILES: c1(c(ncnc1)NCCc1ncccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cncnc1NCCc1ccccn1
• InChI: InChI=1S/C12H12N4O2/c17-12(18)10-7-13-8-16-11(10)15-6-4-9-3-1-2-5-14-9/h1-3,5,7-8H,4,6H2,(H,17,18)(H,13,15,16)
• InChIKey: YMXHIUVGMRWYMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(pyridin-2-yl)ethyl]amino}pyrimidine-5-carboxylic acid
• IUPAC传统名: 4-{[2-(pyridin-2-yl)ethyl]amino}pyrimidine-5-carboxylic acid
• 别名: 4-[(2-pyridin-2-ylethyl)amino]pyrimidine-5-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.5283363
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.30975294
• LogD (pH = 7.4): -1.5610507
• Log P: -0.41309002
• 摩尔折射率: 67.1187 cm^3
• 极化性: 24.347836 Å^3
• 极化表面积: 88.0 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: 5
• 质子供体: 2
• Log P: 2.56
• LOG S: -0.94
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 5