1-{[2-(diethylamino)pyridin-3-yl]methyl}-3-(prop-2-en-1-yl)urea

• ChemBase编号: 699636
• 分子式: C14H22N4O
• 平均质量: 262.35068
• 单一同位素质量: 262.17936134
• SMILES: c1(c(CNC(=O)NCC=C)cccn1)N(CC)CC
• Canonical SMILES: CCN(c1ncccc1CNC(=O)NCC=C)CC
• InChI: InChI=1S/C14H22N4O/c1-4-9-16-14(19)17-11-12-8-7-10-15-13(12)18(5-2)6-3/h4,7-8,10H,1,5-6,9,11H2,2-3H3,(H2,16,17,19)
• InChIKey: YHHAXKHFJJRPIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(diethylamino)pyridin-3-yl]methyl}-3-(prop-2-en-1-yl)urea
• IUPAC传统名: 1-{[2-(diethylamino)pyridin-3-yl]methyl}-3-(prop-2-en-1-yl)urea
• 别名: N-allyl-N'-{[2-(diethylamino)-3-pyridinyl]methyl}urea

理论计算性质

JChem

• Acid pKa: 14.982859
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0360327
• LogD (pH = 7.4): 1.7129834
• Log P: 1.737686
• 摩尔折射率: 78.7937 cm^3
• 极化性: 29.240267 Å^3
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.27
• LOG S: -3.09
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 4