N-methyl-4-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-1,3-thiazol-2-amine

• ChemBase编号: 343928
• 分子式: C17H17N5OS
• 平均质量: 339.41478
• 单一同位素质量: 339.11538119
• SMILES: c1(nc(sc1)NC)C(=O)N1Cc2nc([nH]c2CC1)c1ccccc1
• Canonical SMILES: CNc1scc(n1)C(=O)N1CCc2c(C1)nc([nH]2)c1ccccc1
• InChI: InChI=1S/C17H17N5OS/c1-18-17-21-14(10-24-17)16(23)22-8-7-12-13(9-22)20-15(19-12)11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,18,21)(H,19,20)
• InChIKey: BRYZRSQTXKNCPL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.7398815
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6807219
• LogD (pH = 7.4): 1.9123205
• Log P: 1.9163429
• 摩尔折射率: 104.8776 cm^3
• 极化性: 35.397457 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: 0.34
• LOG S: -3.27
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 3