2-({[(2-butoxy-3-methoxyphenyl)methyl]amino}methyl)-6-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 699073
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: [nH]1c(=O)cc(nc1CNCc1c(c(OC)ccc1)OCCCC)C
• Canonical SMILES: CCCCOc1c(CNCc2nc(C)cc(=O)[nH]2)cccc1OC
• InChI: InChI=1S/C18H25N3O3/c1-4-5-9-24-18-14(7-6-8-15(18)23-3)11-19-12-16-20-13(2)10-17(22)21-16/h6-8,10,19H,4-5,9,11-12H2,1-3H3,(H,20,21,22)
• InChIKey: ZQGKUQUMQWBESS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(2-butoxy-3-methoxyphenyl)methyl]amino}methyl)-6-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-({[(2-butoxy-3-methoxyphenyl)methyl]amino}methyl)-6-methyl-3H-pyrimidin-4-one
• 别名: 2-{[(2-butoxy-3-methoxybenzyl)amino]methyl}-6-methylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.119502
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.766716
• LogD (pH = 7.4): 1.8556325
• Log P: 1.9344689
• 摩尔折射率: 94.7157 cm^3
• 极化性: 36.26979 Å^3
• 极化表面积: 71.95 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.98
• LOG S: -2.45
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 9