5-[2-(thiophen-2-yl)pyrimidine-5-carbonyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase编号: 414634
• 分子式: C16H13N5O3S
• 平均质量: 355.37112
• 单一同位素质量: 355.0739103
• SMILES: N1(C(=O)c2cnc(nc2)c2sccc2)C(Cc2c(C1)nc[nH]2)C(=O)O
• Canonical SMILES: OC(=O)C1Cc2[nH]cnc2CN1C(=O)c1cnc(nc1)c1cccs1
• InChI: InChI=1S/C16H13N5O3S/c22-15(9-5-17-14(18-6-9)13-2-1-3-25-13)21-7-11-10(19-8-20-11)4-12(21)16(23)24/h1-3,5-6,8,12H,4,7H2,(H,19,20)(H,23,24)
• InChIKey: XIWPTGRMGHHBAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(thiophen-2-yl)pyrimidine-5-carbonyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC传统名: 5-[2-(thiophen-2-yl)pyrimidine-5-carbonyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• 别名: 5-{[2-(2-thienyl)pyrimidin-5-yl]carbonyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6119888
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.196836
• LogD (pH = 7.4): -2.4018974
• Log P: -1.1163867
• 摩尔折射率: 100.0677 cm^3
• 极化性: 33.988365 Å^3
• 极化表面积: 112.07 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.9
• LOG S: -2.33
• 极化表面积: 112.07 Å^2
• 可自由旋转的化学键: 3