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

• ChemBase编号: 532753
• 分子式: C18H18FN5OS
• 平均质量: 371.4318232
• 单一同位素质量: 371.12160944
• SMILES: c1(C(=O)N2Cc3nc([nH]c3CC2)c2cc(F)ccc2)c(nc(s1)N)CC
• Canonical SMILES: CCc1nc(sc1C(=O)N1CCc2c(C1)nc([nH]2)c1cccc(c1)F)N
• InChI: InChI=1S/C18H18FN5OS/c1-2-12-15(26-18(20)23-12)17(25)24-7-6-13-14(9-24)22-16(21-13)10-4-3-5-11(19)8-10/h3-5,8H,2,6-7,9H2,1H3,(H2,20,23)(H,21,22)
• InChIKey: FWJMZICBPWLMOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-5-[2-(3-fluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1,3-thiazol-2-amine
• IUPAC传统名: 4-ethyl-5-[2-(3-fluorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1,3-thiazol-2-amine
• 别名: 4-ethyl-5-{[2-(3-fluorophenyl)-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: 11.658574
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1227844
• LogD (pH = 7.4): 2.3323183
• Log P: 2.335836
• 摩尔折射率: 108.9751 cm^3
• 极化性: 36.865246 Å^3
• 极化表面积: 87.9 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: 1.39
• LOG S: -3.09
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 3