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

• ChemBase编号: 721404
• 分子式: C17H15F2N5OS
• 平均质量: 375.3957064
• 单一同位素质量: 375.09653757
• SMILES: c1(nc2c([nH]1)CCN(C(=O)c1nc(sc1)NC)C2)c1c(cc(cc1)F)F
• Canonical SMILES: CNc1scc(n1)C(=O)N1CCc2c(C1)nc([nH]2)c1ccc(cc1F)F
• InChI: InChI=1S/C17H15F2N5OS/c1-20-17-23-14(8-26-17)16(25)24-5-4-12-13(7-24)22-15(21-12)10-3-2-9(18)6-11(10)19/h2-3,6,8H,4-5,7H2,1H3,(H,20,23)(H,21,22)
• InChIKey: YDCNWGVRHIXERF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2,4-difluorophenyl)-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-(2,4-difluorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-N-methyl-1,3-thiazol-2-amine
• 别名: 4-{[2-(2,4-difluorophenyl)-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: 11.27198
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.083401
• LogD (pH = 7.4): 2.1999705
• Log P: 2.2017467
• 摩尔折射率: 105.3104 cm^3
• 极化性: 34.870842 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: 0.23
• LOG S: -3.44
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 3