5-ethyl-N-[1-(3-methylphenyl)piperidin-4-yl]pyrimidin-2-amine

• ChemBase编号: 680154
• 分子式: C18H24N4
• 平均质量: 296.40996
• 单一同位素质量: 296.20009679
• SMILES: N1(c2cc(ccc2)C)CCC(Nc2ncc(cn2)CC)CC1
• Canonical SMILES: CCc1cnc(nc1)NC1CCN(CC1)c1cccc(c1)C
• InChI: InChI=1S/C18H24N4/c1-3-15-12-19-18(20-13-15)21-16-7-9-22(10-8-16)17-6-4-5-14(2)11-17/h4-6,11-13,16H,3,7-10H2,1-2H3,(H,19,20,21)
• InChIKey: OFEYLQAVFRHFGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-[1-(3-methylphenyl)piperidin-4-yl]pyrimidin-2-amine
• IUPAC传统名: 5-ethyl-N-[1-(3-methylphenyl)piperidin-4-yl]pyrimidin-2-amine
• 别名: 5-ethyl-N-[1-(3-methylphenyl)piperidin-4-yl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.765453
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.303107
• LogD (pH = 7.4): 3.5855527
• Log P: 3.5906374
• 摩尔折射率: 93.4951 cm^3
• 极化性: 34.271667 Å^3
• 极化表面积: 41.05 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: 3.7
• LOG S: -4.52
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 4