N-(1-{2-[(2-methylprop-2-en-1-yl)oxy]benzoyl}piperidin-4-yl)pyrimidin-2-amine

• ChemBase编号: 688069
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: C(=O)(c1c(OCC(=C)C)cccc1)N1CCC(Nc2ncccn2)CC1
• Canonical SMILES: CC(=C)COc1ccccc1C(=O)N1CCC(CC1)Nc1ncccn1
• InChI: InChI=1S/C20H24N4O2/c1-15(2)14-26-18-7-4-3-6-17(18)19(25)24-12-8-16(9-13-24)23-20-21-10-5-11-22-20/h3-7,10-11,16H,1,8-9,12-14H2,2H3,(H,21,22,23)
• InChIKey: UEEXEWARALASQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{2-[(2-methylprop-2-en-1-yl)oxy]benzoyl}piperidin-4-yl)pyrimidin-2-amine
• IUPAC传统名: N-(1-{2-[(2-methylprop-2-en-1-yl)oxy]benzoyl}piperidin-4-yl)pyrimidin-2-amine
• 别名: N-(1-{2-[(2-methylprop-2-en-1-yl)oxy]benzoyl}piperidin-4-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.167865
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1228712
• LogD (pH = 7.4): 2.1260734
• Log P: 2.1261144
• 摩尔折射率: 103.1628 cm^3
• 极化性: 38.3866 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.37
• LOG S: -3.79
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6