3-ethyl-N-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}-1H-indole-2-carboxamide

• ChemBase编号: 781441
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1([nH]c2c(c1CC)cccc2)C(=O)NCCNc1[nH]c(=O)cc(n1)C
• Canonical SMILES: CCc1c([nH]c2c1cccc2)C(=O)NCCNc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C18H21N5O2/c1-3-12-13-6-4-5-7-14(13)22-16(12)17(25)19-8-9-20-18-21-11(2)10-15(24)23-18/h4-7,10,22H,3,8-9H2,1-2H3,(H,19,25)(H2,20,21,23,24)
• InChIKey: KIIMHUJXSDHTSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-N-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}-1H-indole-2-carboxamide
• IUPAC传统名: 3-ethyl-N-{2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl}-1H-indole-2-carboxamide
• 别名: 3-ethyl-N-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.101936
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 1.5246102
• LogD (pH = 7.4): 1.5391202
• Log P: 1.5470097
• 摩尔折射率: 97.4125 cm^3
• 极化性: 36.966217 Å^3
• 极化表面积: 98.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 4
• Log P: 2.05
• LOG S: -3.42
• 极化表面积: 102.67 Å^2
• 可自由旋转的化学键: 6