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

• ChemBase编号: 794872
• 分子式: C18H18F2N4O
• 平均质量: 344.3585264
• 单一同位素质量: 344.14486766
• SMILES: [nH]1c2c(c(c1C)CCNC(=O)c1cnc(nc1)CC)cc(cc2F)F
• Canonical SMILES: CCc1ncc(cn1)C(=O)NCCc1c(C)[nH]c2c1cc(F)cc2F
• InChI: InChI=1S/C18H18F2N4O/c1-3-16-22-8-11(9-23-16)18(25)21-5-4-13-10(2)24-17-14(13)6-12(19)7-15(17)20/h6-9,24H,3-5H2,1-2H3,(H,21,25)
• InChIKey: MMWMQRHRTFUCKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.186964
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7867453
• LogD (pH = 7.4): 2.786757
• Log P: 2.7867577
• 摩尔折射率: 91.9853 cm^3
• 极化性: 34.572994 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: 2.29
• LOG S: -3.67
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5