4-{3-[2-(2-methylphenyl)ethyl]piperidin-1-yl}pyrimidin-2-amine

• ChemBase编号: 536968
• 分子式: C18H24N4
• 平均质量: 296.40996
• 单一同位素质量: 296.20009679
• SMILES: n1c(N2CC(CCc3c(C)cccc3)CCC2)ccnc1N
• Canonical SMILES: Nc1nccc(n1)N1CCCC(C1)CCc1ccccc1C
• InChI: InChI=1S/C18H24N4/c1-14-5-2-3-7-16(14)9-8-15-6-4-12-22(13-15)17-10-11-20-18(19)21-17/h2-3,5,7,10-11,15H,4,6,8-9,12-13H2,1H3,(H2,19,20,21)
• InChIKey: FWGIPSUOPCYXPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[2-(2-methylphenyl)ethyl]piperidin-1-yl}pyrimidin-2-amine
• IUPAC传统名: 4-{3-[2-(2-methylphenyl)ethyl]piperidin-1-yl}pyrimidin-2-amine
• 别名: 4-{3-[2-(2-methylphenyl)ethyl]-1-piperidinyl}-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 16.831
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0374742
• LogD (pH = 7.4): 4.1057935
• Log P: 4.3537984
• 摩尔折射率: 93.0626 cm^3
• 极化性: 34.267277 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: 2
• 质子供体: 1
• Log P: 4.26
• LOG S: -5.0
• 极化表面积: 55.04 Å^2
• 可自由旋转的化学键: 4