3-[5-(diethylamino)pentan-2-yl]-1-(6-methylpyridin-3-yl)urea

• ChemBase编号: 619646
• 分子式: C16H28N4O
• 平均质量: 292.41972
• 单一同位素质量: 292.22631154
• SMILES: C(=O)(Nc1cnc(cc1)C)NC(CCCN(CC)CC)C
• Canonical SMILES: CCN(CCCC(NC(=O)Nc1ccc(nc1)C)C)CC
• InChI: InChI=1S/C16H28N4O/c1-5-20(6-2)11-7-8-14(4)18-16(21)19-15-10-9-13(3)17-12-15/h9-10,12,14H,5-8,11H2,1-4H3,(H2,18,19,21)
• InChIKey: XGGNRTPDIBRUHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(diethylamino)pentan-2-yl]-1-(6-methylpyridin-3-yl)urea
• IUPAC传统名: 3-[5-(diethylamino)pentan-2-yl]-1-(6-methylpyridin-3-yl)urea
• 别名: N-[4-(diethylamino)-1-methylbutyl]-N'-(6-methylpyridin-3-yl)urea

理论计算性质

JChem

• Acid pKa: 12.440896
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.8256932
• LogD (pH = 7.4): -0.83152425
• Log P: 1.7409424
• 摩尔折射率: 88.3741 cm^3
• 极化性: 33.468792 Å^3
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.69
• LOG S: -3.63
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 8