4-{1-[(2-ethylphenyl)methyl]piperidin-4-yl}pyrimidin-2-amine

• ChemBase编号: 394264
• 分子式: C18H24N4
• 平均质量: 296.40996
• 单一同位素质量: 296.20009679
• SMILES: n1c(nccc1C1CCN(Cc2c(CC)cccc2)CC1)N
• Canonical SMILES: CCc1ccccc1CN1CCC(CC1)c1ccnc(n1)N
• InChI: InChI=1S/C18H24N4/c1-2-14-5-3-4-6-16(14)13-22-11-8-15(9-12-22)17-7-10-20-18(19)21-17/h3-7,10,15H,2,8-9,11-13H2,1H3,(H2,19,20,21)
• InChIKey: DZIONRUYPAVFLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(2-ethylphenyl)methyl]piperidin-4-yl}pyrimidin-2-amine
• IUPAC传统名: 4-{1-[(2-ethylphenyl)methyl]piperidin-4-yl}pyrimidin-2-amine
• 别名: 4-[1-(2-ethylbenzyl)piperidin-4-yl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.753668
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.079896584
• LogD (pH = 7.4): 1.4394488
• Log P: 3.2000546
• 摩尔折射率: 91.9413 cm^3
• 极化性: 34.661407 Å^3
• 极化表面积: 55.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.39
• LOG S: -2.4
• 极化表面积: 55.04 Å^2
• 可自由旋转的化学键: 4