2-ethyl-N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methylpyrimidine-5-carboxamide

• ChemBase编号: 500432
• 分子式: C17H17FN4O
• 平均质量: 312.3414832
• 单一同位素质量: 312.1386394
• SMILES: c1([nH]c2c(c1)cc(cc2)F)CN(C(=O)c1cnc(nc1)CC)C
• Canonical SMILES: CCc1ncc(cn1)C(=O)N(Cc1cc2c([nH]1)ccc(c2)F)C
• InChI: InChI=1S/C17H17FN4O/c1-3-16-19-8-12(9-20-16)17(23)22(2)10-14-7-11-6-13(18)4-5-15(11)21-14/h4-9,21H,3,10H2,1-2H3
• InChIKey: NYYHXRKFKKKXQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methylpyrimidine-5-carboxamide
• IUPAC传统名: 2-ethyl-N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methylpyrimidine-5-carboxamide
• 别名: 2-ethyl-N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methyl-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.722325
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3201647
• LogD (pH = 7.4): 2.3201768
• Log P: 2.3201768
• 摩尔折射率: 86.6384 cm^3
• 极化性: 33.10919 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.08
• LOG S: -2.4
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4