5-ethyl-2-[4-({[(3-hydroxyphenyl)methyl](methyl)amino}methyl)phenyl]-6-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 484161
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: [nH]1c(nc(c(c1=O)CC)C)c1ccc(CN(Cc2cc(O)ccc2)C)cc1
• Canonical SMILES: CCc1c(C)nc([nH]c1=O)c1ccc(cc1)CN(Cc1cccc(c1)O)C
• InChI: InChI=1S/C22H25N3O2/c1-4-20-15(2)23-21(24-22(20)27)18-10-8-16(9-11-18)13-25(3)14-17-6-5-7-19(26)12-17/h5-12,26H,4,13-14H2,1-3H3,(H,23,24,27)
• InChIKey: MCGFXPHKIIGQSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2-[4-({[(3-hydroxyphenyl)methyl](methyl)amino}methyl)phenyl]-6-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-ethyl-2-[4-({[(3-hydroxyphenyl)methyl](methyl)amino}methyl)phenyl]-6-methyl-3H-pyrimidin-4-one
• 别名: 5-ethyl-2-(4-{[(3-hydroxybenzyl)(methyl)amino]methyl}phenyl)-6-methylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.921818
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2536186
• LogD (pH = 7.4): 3.0068355
• Log P: 3.3751266
• 摩尔折射率: 109.9336 cm^3
• 极化性: 41.422546 Å^3
• 极化表面积: 64.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.22
• LOG S: -4.02
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 6