3-(2,3-dihydro-1H-inden-5-yl)-1-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}urea

• ChemBase编号: 637844
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: [nH]1c(nc(cc1=O)C)NCCNC(=O)Nc1cc2c(cc1)CCC2
• Canonical SMILES: O=C(Nc1ccc2c(c1)CCC2)NCCNc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C17H21N5O2/c1-11-9-15(23)22-16(20-11)18-7-8-19-17(24)21-14-6-5-12-3-2-4-13(12)10-14/h5-6,9-10H,2-4,7-8H2,1H3,(H2,19,21,24)(H2,18,20,22,23)
• InChIKey: OYKVRCAYOQYOFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1H-inden-5-yl)-1-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}urea
• IUPAC传统名: 3-(2,3-dihydro-1H-inden-5-yl)-1-{2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl}urea
• 别名: N-(2,3-dihydro-1H-inden-5-yl)-N'-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}urea

理论计算性质

JChem

• LogD (pH = 7.4): 1.6234984
• Log P: 1.6314666
• 摩尔折射率: 94.1488 cm^3
• 极化性: 34.155476 Å^3
• 极化表面积: 94.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 9.1019745
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 1.6038685

Provided by Chembridge

• Log P: 1.81
• LOG S: -3.13
• 极化表面积: 98.91 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 4