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

• ChemBase编号: 400511
• 分子式: C16H14N6O2S
• 平均质量: 354.38636
• 单一同位素质量: 354.08989472
• SMILES: c12nc(cn1CCS2)CNc1nc(c2cc(C(=O)O)ccn2)ccn1
• Canonical SMILES: OC(=O)c1ccnc(c1)c1ccnc(n1)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C16H14N6O2S/c23-14(24)10-1-3-17-13(7-10)12-2-4-18-15(21-12)19-8-11-9-22-5-6-25-16(22)20-11/h1-4,7,9H,5-6,8H2,(H,23,24)(H,18,19,21)
• InChIKey: YHGWAHHTDNMDCH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.617187
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.039509807
• LogD (pH = 7.4): -1.4739181
• Log P: 0.7266406
• 摩尔折射率: 94.7619 cm^3
• 极化性: 36.2712 Å^3
• 极化表面积: 105.82 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: 0.48
• LOG S: -2.19
• 极化表面积: 105.82 Å^2
• 可自由旋转的化学键: 5