N-ethyl-2-(2-methoxy-5-methylphenyl)-N-methylpyrimidin-4-amine

• ChemBase编号: 739872
• 分子式: C15H19N3O
• 平均质量: 257.33086
• 单一同位素质量: 257.15281224
• SMILES: n1c(c2c(ccc(c2)C)OC)nccc1N(CC)C
• Canonical SMILES: CCN(c1ccnc(n1)c1cc(C)ccc1OC)C
• InChI: InChI=1S/C15H19N3O/c1-5-18(3)14-8-9-16-15(17-14)12-10-11(2)6-7-13(12)19-4/h6-10H,5H2,1-4H3
• InChIKey: MUUKIEWGCVHMTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-(2-methoxy-5-methylphenyl)-N-methylpyrimidin-4-amine
• IUPAC传统名: N-ethyl-2-(2-methoxy-5-methylphenyl)-N-methylpyrimidin-4-amine
• 别名: N-ethyl-2-(2-methoxy-5-methylphenyl)-N-methylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8061934
• LogD (pH = 7.4): 3.879329
• Log P: 3.8803484
• 摩尔折射率: 89.1285 cm^3
• 极化性: 29.769392 Å^3
• 极化表面积: 38.25 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: 0
• Log P: 3.15
• LOG S: -3.77
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 4