2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}acetamide

• ChemBase编号: 612910
• 分子式: C19H16FN5OS
• 平均质量: 381.4266432
• 单一同位素质量: 381.10595938
• SMILES: [nH]1c(c(c2c1c(F)ccc2)CC(=O)NCc1nc(sc1)c1ncccn1)C
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cccc2F)NCc1csc(n1)c1ncccn1
• InChI: InChI=1S/C19H16FN5OS/c1-11-14(13-4-2-5-15(20)17(13)24-11)8-16(26)23-9-12-10-27-19(25-12)18-21-6-3-7-22-18/h2-7,10,24H,8-9H2,1H3,(H,23,26)
• InChIKey: KMFBHMUTLXYJNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}acetamide
• IUPAC传统名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}acetamide
• 别名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-{[2-(2-pyrimidinyl)-1,3-thiazol-4-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.221553
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7740195
• LogD (pH = 7.4): 2.774019
• Log P: 2.7740195
• 摩尔折射率: 121.8767 cm^3
• 极化性: 38.909893 Å^3
• 极化表面积: 83.56 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: 4
• 质子供体: 2
• Log P: 1.64
• LOG S: -3.38
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 5