5-ethyl-2-(4-{[4-(1-hydroxypropyl)piperidin-1-yl]methyl}phenyl)-6-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 481802
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: [nH]1c(nc(c(c1=O)CC)C)c1ccc(CN2CCC(CC2)C(O)CC)cc1
• Canonical SMILES: CCC(C1CCN(CC1)Cc1ccc(cc1)c1nc(C)c(c(=O)[nH]1)CC)O
• InChI: InChI=1S/C22H31N3O2/c1-4-19-15(3)23-21(24-22(19)27)18-8-6-16(7-9-18)14-25-12-10-17(11-13-25)20(26)5-2/h6-9,17,20,26H,4-5,10-14H2,1-3H3,(H,23,24,27)
• InChIKey: YSMPTQSMYAUZNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2-(4-{[4-(1-hydroxypropyl)piperidin-1-yl]methyl}phenyl)-6-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-ethyl-2-(4-{[4-(1-hydroxypropyl)piperidin-1-yl]methyl}phenyl)-6-methyl-3H-pyrimidin-4-one
• 别名: 5-ethyl-2-(4-{[4-(1-hydroxypropyl)piperidin-1-yl]methyl}phenyl)-6-methylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.173
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.06517517
• LogD (pH = 7.4): 1.7789185
• Log P: 2.6489172
• 摩尔折射率: 110.8252 cm^3
• 极化性: 42.160767 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: 2.68
• LOG S: -4.18
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 6