2-{2-[(1H-imidazol-2-ylmethyl)amino]pyrimidin-4-yl}pyridine-4-carboxylic acid

• ChemBase编号: 335568
• 分子式: C14H12N6O2
• 平均质量: 296.28408
• 单一同位素质量: 296.10217365
• SMILES: n1c(nccc1c1cc(C(=O)O)ccn1)NCc1ncc[nH]1
• Canonical SMILES: OC(=O)c1ccnc(c1)c1ccnc(n1)NCc1ncc[nH]1
• InChI: InChI=1S/C14H12N6O2/c21-13(22)9-1-3-15-11(7-9)10-2-4-18-14(20-10)19-8-12-16-5-6-17-12/h1-7H,8H2,(H,16,17)(H,21,22)(H,18,19,20)
• InChIKey: GJEVDTIFTINRNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(1H-imidazol-2-ylmethyl)amino]pyrimidin-4-yl}pyridine-4-carboxylic acid
• IUPAC传统名: 2-{2-[(1H-imidazol-2-ylmethyl)amino]pyrimidin-4-yl}pyridine-4-carboxylic acid
• 别名: 2-{2-[(1H-imidazol-2-ylmethyl)amino]pyrimidin-4-yl}isonicotinic acid

理论计算性质

JChem

• Acid pKa: 3.662471
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -0.6181517
• LogD (pH = 7.4): -1.7214422
• Log P: -0.56297827
• 摩尔折射率: 79.248 cm^3
• 极化性: 30.329609 Å^3
• 极化表面积: 116.68 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: 3
• Log P: 0.18
• LOG S: -2.83
• 极化表面积: 116.68 Å^2
• 可自由旋转的化学键: 5