4-{[1-(6-methylpyridin-3-yl)ethyl]amino}pyrimidine-5-carboxylic acid

• ChemBase编号: 428159
• 分子式: C13H14N4O2
• 平均质量: 258.27586
• 单一同位素质量: 258.11167571
• SMILES: c1(c(C(=O)O)cncn1)NC(c1cnc(cc1)C)C
• Canonical SMILES: Cc1ccc(cn1)C(Nc1ncncc1C(=O)O)C
• InChI: InChI=1S/C13H14N4O2/c1-8-3-4-10(5-15-8)9(2)17-12-11(13(18)19)6-14-7-16-12/h3-7,9H,1-2H3,(H,18,19)(H,14,16,17)
• InChIKey: MUOTVTNQIURMFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(6-methylpyridin-3-yl)ethyl]amino}pyrimidine-5-carboxylic acid
• IUPAC传统名: 4-{[1-(6-methylpyridin-3-yl)ethyl]amino}pyrimidine-5-carboxylic acid
• 别名: 4-{[1-(6-methylpyridin-3-yl)ethyl]amino}pyrimidine-5-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.5002363
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.09918836
• LogD (pH = 7.4): -1.3434409
• Log P: -0.20479202
• 摩尔折射率: 71.9518 cm^3
• 极化性: 26.176447 Å^3
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.81
• LOG S: -1.19
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 4