3-(2,3-dihydro-1H-inden-4-yl)-1-[(5-methylpyrazin-2-yl)methyl]urea

• ChemBase编号: 713348
• 分子式: C16H18N4O
• 平均质量: 282.34032
• 单一同位素质量: 282.14806122
• SMILES: C(=O)(Nc1c2c(ccc1)CCC2)NCc1ncc(nc1)C
• Canonical SMILES: O=C(Nc1cccc2c1CCC2)NCc1cnc(cn1)C
• InChI: InChI=1S/C16H18N4O/c1-11-8-18-13(9-17-11)10-19-16(21)20-15-7-3-5-12-4-2-6-14(12)15/h3,5,7-9H,2,4,6,10H2,1H3,(H2,19,20,21)
• InChIKey: IBBQDFNVPQBDHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1H-inden-4-yl)-1-[(5-methylpyrazin-2-yl)methyl]urea
• IUPAC传统名: 3-(2,3-dihydro-1H-inden-4-yl)-1-[(5-methylpyrazin-2-yl)methyl]urea
• 别名: N-(2,3-dihydro-1H-inden-4-yl)-N'-[(5-methylpyrazin-2-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 13.639116
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6107274
• LogD (pH = 7.4): 1.6107421
• Log P: 1.6107426
• 摩尔折射率: 81.7437 cm^3
• 极化性: 30.547157 Å^3
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.97
• LOG S: -2.94
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 3