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

• ChemBase编号: 316994
• 分子式: C15H14N6O2
• 平均质量: 310.31066
• 单一同位素质量: 310.11782372
• SMILES: n1c(nccc1c1cc(C(=O)O)ccn1)NCCc1nc[nH]c1
• Canonical SMILES: OC(=O)c1ccnc(c1)c1ccnc(n1)NCCc1c[nH]cn1
• InChI: InChI=1S/C15H14N6O2/c22-14(23)10-1-4-17-13(7-10)12-3-6-19-15(21-12)18-5-2-11-8-16-9-20-11/h1,3-4,6-9H,2,5H2,(H,16,20)(H,22,23)(H,18,19,21)
• InChIKey: JFOPTZVWGIKZOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.676274
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -0.3184611
• LogD (pH = 7.4): -1.0586807
• Log P: -0.2960415
• 摩尔折射率: 84.0982 cm^3
• 极化性: 32.09311 Å^3
• 极化表面积: 116.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 0.44
• LOG S: -1.84
• 极化表面积: 116.68 Å^2
• 可自由旋转的化学键: 6