2-{2-[(1-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)amino]pyrimidin-4-yl}pyridine-4-carboxylic acid

• ChemBase编号: 433492
• 分子式: C17H14N6O2S
• 平均质量: 366.39706
• 单一同位素质量: 366.08989472
• SMILES: c12nc(cn1ccs2)C(Nc1nc(c2cc(C(=O)O)ccn2)ccn1)C
• Canonical SMILES: CC(c1cn2c(n1)scc2)Nc1nccc(n1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C17H14N6O2S/c1-10(14-9-23-6-7-26-17(23)22-14)20-16-19-5-3-12(21-16)13-8-11(15(24)25)2-4-18-13/h2-10H,1H3,(H,24,25)(H,19,20,21)
• InChIKey: RHBCAWQQLJHLHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(1-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)amino]pyrimidin-4-yl}pyridine-4-carboxylic acid
• IUPAC传统名: 2-{2-[(1-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)amino]pyrimidin-4-yl}pyridine-4-carboxylic acid
• 别名: 2-{2-[(1-imidazo[2,1-b][1,3]thiazol-6-ylethyl)amino]pyrimidin-4-yl}isonicotinic acid

理论计算性质

JChem

• Acid pKa: 3.4603388
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.34115553
• LogD (pH = 7.4): -1.0914782
• Log P: 1.4637656
• 摩尔折射率: 108.3923 cm^3
• 极化性: 37.011623 Å^3
• 极化表面积: 105.3 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: 2
• Log P: 2.81
• LOG S: -4.27
• 极化表面积: 105.3 Å^2
• 可自由旋转的化学键: 5