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

• ChemBase编号: 510102
• 分子式: C22H31N3O
• 平均质量: 353.50104
• 单一同位素质量: 353.24671263
• SMILES: c1(nc(cc(=O)[nH]1)CC(C)C)c1c(CN2C(CC)CCCC2)cccc1
• Canonical SMILES: CCC1CCCCN1Cc1ccccc1c1nc(CC(C)C)cc(=O)[nH]1
• InChI: InChI=1S/C22H31N3O/c1-4-19-10-7-8-12-25(19)15-17-9-5-6-11-20(17)22-23-18(13-16(2)3)14-21(26)24-22/h5-6,9,11,14,16,19H,4,7-8,10,12-13,15H2,1-3H3,(H,23,24,26)
• InChIKey: SUAHNMOYKFIAOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.899272
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1546229
• LogD (pH = 7.4): 2.4536579
• Log P: 3.6867037
• 摩尔折射率: 109.1404 cm^3
• 极化性: 41.559082 Å^3
• 极化表面积: 44.7 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: 3
• 质子供体: 1
• Log P: 4.54
• LOG S: -5.66
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 6