2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-{3-[(pyridin-3-yl)amino]propyl}acetamide

• ChemBase编号: 494402
• 分子式: C19H21FN4O
• 平均质量: 340.3946432
• 单一同位素质量: 340.16993953
• SMILES: [nH]1c(c(c2c1c(F)ccc2)CC(=O)NCCCNc1cnccc1)C
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cccc2F)NCCCNc1cccnc1
• InChI: InChI=1S/C19H21FN4O/c1-13-16(15-6-2-7-17(20)19(15)24-13)11-18(25)23-10-4-9-22-14-5-3-8-21-12-14/h2-3,5-8,12,22,24H,4,9-11H2,1H3,(H,23,25)
• InChIKey: UKYRUAJHBGKDAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-{3-[(pyridin-3-yl)amino]propyl}acetamide
• IUPAC传统名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-[3-(pyridin-3-ylamino)propyl]acetamide
• 别名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-[3-(3-pyridinylamino)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.471904
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.2763401
• LogD (pH = 7.4): 1.5791502
• Log P: 1.5855391
• 摩尔折射率: 97.5284 cm^3
• 极化性: 37.196262 Å^3
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 0.72
• LOG S: -2.3
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 7