2-(4-{[4-(methoxymethyl)piperidin-1-yl]methyl}phenyl)-6-(2-methylpropyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 497376
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: c1(nc(cc(=O)[nH]1)CC(C)C)c1ccc(CN2CCC(CC2)COC)cc1
• Canonical SMILES: COCC1CCN(CC1)Cc1ccc(cc1)c1nc(CC(C)C)cc(=O)[nH]1
• InChI: InChI=1S/C22H31N3O2/c1-16(2)12-20-13-21(26)24-22(23-20)19-6-4-17(5-7-19)14-25-10-8-18(9-11-25)15-27-3/h4-7,13,16,18H,8-12,14-15H2,1-3H3,(H,23,24,26)
• InChIKey: CMDVSGJJGQLMDD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.30692
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.009608175
• LogD (pH = 7.4): 1.6339273
• Log P: 2.6841323
• 摩尔折射率: 111.3491 cm^3
• 极化性: 42.234264 Å^3
• 极化表面积: 53.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.9
• LOG S: -4.37
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 7