3-fluoro-N-(1-hydroxybutan-2-yl)-8-methyl-N-(thiophen-2-ylmethyl)imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 408702
• 分子式: C18H20FN3O2S
• 平均质量: 361.4337032
• 单一同位素质量: 361.12602612
• SMILES: c1(c(n2c(n1)c(ccc2)C)F)C(=O)N(Cc1sccc1)C(CO)CC
• Canonical SMILES: CCC(N(C(=O)c1nc2n(c1F)cccc2C)Cc1cccs1)CO
• InChI: InChI=1S/C18H20FN3O2S/c1-3-13(11-23)22(10-14-7-5-9-25-14)18(24)15-16(19)21-8-4-6-12(2)17(21)20-15/h4-9,13,23H,3,10-11H2,1-2H3
• InChIKey: MWFNHJVBYYVOEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-N-(1-hydroxybutan-2-yl)-8-methyl-N-(thiophen-2-ylmethyl)imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 3-fluoro-N-(1-hydroxybutan-2-yl)-8-methyl-N-(thiophen-2-ylmethyl)imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 3-fluoro-N-[1-(hydroxymethyl)propyl]-8-methyl-N-(2-thienylmethyl)imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.09363
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8744977
• LogD (pH = 7.4): 2.8746278
• Log P: 2.8746295
• 摩尔折射率: 96.3859 cm^3
• 极化性: 35.694817 Å^3
• 极化表面积: 57.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.88
• LOG S: -4.3
• 极化表面积: 57.84 Å^2
• 可自由旋转的化学键: 6