5-{[2,2-bis(prop-2-en-1-yl)piperidin-1-yl]methyl}-N-ethylpyrimidin-2-amine

• ChemBase编号: 575298
• 分子式: C18H28N4
• 平均质量: 300.44172
• 单一同位素质量: 300.23139692
• SMILES: N1(C(CC=C)(CC=C)CCCC1)Cc1cnc(nc1)NCC
• Canonical SMILES: C=CCC1(CC=C)CCCCN1Cc1cnc(nc1)NCC
• InChI: InChI=1S/C18H28N4/c1-4-9-18(10-5-2)11-7-8-12-22(18)15-16-13-20-17(19-6-3)21-14-16/h4-5,13-14H,1-2,6-12,15H2,3H3,(H,19,20,21)
• InChIKey: QOXRMNUVZWOQOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2,2-bis(prop-2-en-1-yl)piperidin-1-yl]methyl}-N-ethylpyrimidin-2-amine
• IUPAC传统名: 5-{[2,2-bis(prop-2-en-1-yl)piperidin-1-yl]methyl}-N-ethylpyrimidin-2-amine
• 别名: 5-[(2,2-diallylpiperidin-1-yl)methyl]-N-ethylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.006985
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.03089872
• LogD (pH = 7.4): 1.425228
• Log P: 3.3732283
• 摩尔折射率: 95.6906 cm^3
• 极化性: 35.796333 Å^3
• 极化表面积: 41.05 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: 1
• Log P: 4.24
• LOG S: -4.0
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 8