2-amino-N-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]-4-ethyl-1,3-thiazole-5-carboxamide

• ChemBase编号: 466473
• 分子式: C17H18F2N4OS
• 平均质量: 364.4128264
• 单一同位素质量: 364.11693866
• SMILES: c1(c(nc(s1)N)CC)C(=O)NCCc1c2c([nH]c1C)c(cc(c2)F)F
• Canonical SMILES: CCc1nc(sc1C(=O)NCCc1c(C)[nH]c2c1cc(F)cc2F)N
• InChI: InChI=1S/C17H18F2N4OS/c1-3-13-15(25-17(20)23-13)16(24)21-5-4-10-8(2)22-14-11(10)6-9(18)7-12(14)19/h6-7,22H,3-5H2,1-2H3,(H2,20,23)(H,21,24)
• InChIKey: SVHWDSVZPZCIDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]-4-ethyl-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-amino-N-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]-4-ethyl-1,3-thiazole-5-carboxamide
• 别名: 2-amino-N-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]-4-ethyl-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.2148485
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.1207678
• LogD (pH = 7.4): 3.1228592
• Log P: 3.122886
• 摩尔折射率: 94.4543 cm^3
• 极化性: 35.330845 Å^3
• 极化表面积: 83.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 2.64
• LOG S: -4.11
• 极化表面积: 83.8 Å^2
• 可自由旋转的化学键: 5