methyl({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)[1-(pyrimidin-4-yl)ethyl]amine

• ChemBase编号: 453796
• 分子式: C18H23N3O
• 平均质量: 297.39472
• 单一同位素质量: 297.18411237
• SMILES: N(C(c1ncncc1)C)(Cc1cc(OCC(=C)C)ccc1)C
• Canonical SMILES: CC(=C)COc1cccc(c1)CN(C(c1ccncn1)C)C
• InChI: InChI=1S/C18H23N3O/c1-14(2)12-22-17-7-5-6-16(10-17)11-21(4)15(3)18-8-9-19-13-20-18/h5-10,13,15H,1,11-12H2,2-4H3
• InChIKey: RVBIZBHERXRUSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)[1-(pyrimidin-4-yl)ethyl]amine
• IUPAC传统名: methyl({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)[1-(pyrimidin-4-yl)ethyl]amine
• 别名: N-methyl-N-{3-[(2-methylprop-2-en-1-yl)oxy]benzyl}-1-pyrimidin-4-ylethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7307441
• LogD (pH = 7.4): 3.0534647
• Log P: 3.1827812
• 摩尔折射率: 89.7572 cm^3
• 极化性: 34.841545 Å^3
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.69
• LOG S: -2.66
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 7