4-[2-(4-chlorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-N-methyl-1,3-thiazol-2-amine

• ChemBase编号: 616785
• 分子式: C17H16ClN5OS
• 平均质量: 373.85984
• 单一同位素质量: 373.07640884
• SMILES: c1(nc(sc1)NC)C(=O)N1Cc2nc([nH]c2CC1)c1ccc(cc1)Cl
• Canonical SMILES: CNc1scc(n1)C(=O)N1CCc2c(C1)nc([nH]2)c1ccc(cc1)Cl
• InChI: InChI=1S/C17H16ClN5OS/c1-19-17-22-14(9-25-17)16(24)23-7-6-12-13(8-23)21-15(20-12)10-2-4-11(18)5-3-10/h2-5,9H,6-8H2,1H3,(H,19,22)(H,20,21)
• InChIKey: IEZSWZLBNSDTNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(4-chlorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-N-methyl-1,3-thiazol-2-amine
• IUPAC传统名: 4-[2-(4-chlorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-N-methyl-1,3-thiazol-2-amine
• 别名: 4-{[2-(4-chlorophenyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]carbonyl}-N-methyl-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 11.736707
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.285098
• LogD (pH = 7.4): 2.5163724
• Log P: 2.5203876
• 摩尔折射率: 109.6824 cm^3
• 极化性: 37.298664 Å^3
• 极化表面积: 73.91 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: 3
• 质子供体: 2
• Log P: 0.74
• LOG S: -2.55
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 3