2-{[({3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)amino]methyl}-6-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 429030
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: [nH]1c(=O)cc(nc1CNCc1cc(c(cc1)OCC=C(C)C)OC)C
• Canonical SMILES: COc1cc(CNCc2nc(C)cc(=O)[nH]2)ccc1OCC=C(C)C
• InChI: InChI=1S/C19H25N3O3/c1-13(2)7-8-25-16-6-5-15(10-17(16)24-4)11-20-12-18-21-14(3)9-19(23)22-18/h5-7,9-10,20H,8,11-12H2,1-4H3,(H,21,22,23)
• InChIKey: DIMQWKWUBNAHLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[({3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)amino]methyl}-6-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-{[({3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)amino]methyl}-6-methyl-3H-pyrimidin-4-one
• 别名: 2-[({3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]benzyl}amino)methyl]-6-methylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.127226
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.3619415
• LogD (pH = 7.4): 1.7808621
• Log P: 1.971816
• 摩尔折射率: 99.9603 cm^3
• 极化性: 37.86806 Å^3
• 极化表面积: 71.95 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: 2
• Log P: 1.1
• LOG S: -2.64
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 8