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

• ChemBase编号: 527257
• 分子式: C17H18FN5O
• 平均质量: 327.3561232
• 单一同位素质量: 327.14953844
• SMILES: c1([nH]c2c(c1)cc(cc2)F)CN(C(=O)c1cnc(nc1)NCC)C
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N(Cc1cc2c([nH]1)ccc(c2)F)C
• InChI: InChI=1S/C17H18FN5O/c1-3-19-17-20-8-12(9-21-17)16(24)23(2)10-14-7-11-6-13(18)4-5-15(11)22-14/h4-9,22H,3,10H2,1-2H3,(H,19,20,21)
• InChIKey: CELUEHGXUBQNPB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 2
• Log P: 0.8
• LOG S: -2.27

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.175207
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.741951
• LogD (pH = 7.4): 1.742037
• Log P: 1.7420381
• 摩尔折射率: 92.2755 cm^3
• 极化性: 34.331364 Å^3
• 极化表面积: 73.91 Å^2