N,2,5,6-tetramethyl-N-[2-(4-methylphenoxy)ethyl]pyrimidin-4-amine

• ChemBase编号: 603181
• 分子式: C17H23N3O
• 平均质量: 285.38402
• 单一同位素质量: 285.18411237
• SMILES: c1(c(c(nc(n1)C)C)C)N(CCOc1ccc(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1)OCCN(c1nc(C)nc(c1C)C)C
• InChI: InChI=1S/C17H23N3O/c1-12-6-8-16(9-7-12)21-11-10-20(5)17-13(2)14(3)18-15(4)19-17/h6-9H,10-11H2,1-5H3
• InChIKey: SGMQOMNWIBUUKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2,5,6-tetramethyl-N-[2-(4-methylphenoxy)ethyl]pyrimidin-4-amine
• IUPAC传统名: N,2,5,6-tetramethyl-N-[2-(4-methylphenoxy)ethyl]pyrimidin-4-amine
• 别名: N,2,5,6-tetramethyl-N-[2-(4-methylphenoxy)ethyl]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8994768
• LogD (pH = 7.4): 4.08744
• Log P: 4.182487
• 摩尔折射率: 87.3149 cm^3
• 极化性: 32.52936 Å^3
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.96
• LOG S: -4.73
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 5