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

• ChemBase编号: 535488
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(c(OCC(=C)C)c(OC)ccc1)CN(C(c1ncncc1)C)C
• Canonical SMILES: COc1cccc(c1OCC(=C)C)CN(C(c1ccncn1)C)C
• InChI: InChI=1S/C19H25N3O2/c1-14(2)12-24-19-16(7-6-8-18(19)23-5)11-22(4)15(3)17-9-10-20-13-21-17/h6-10,13,15H,1,11-12H2,2-5H3
• InChIKey: GRPZSUXSGHIHMI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1843762
• LogD (pH = 7.4): 2.9937854
• Log P: 3.02511
• 摩尔折射率: 96.2204 cm^3
• 极化性: 37.344 Å^3
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.43
• LOG S: -2.65
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 8