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

• ChemBase编号: 822790
• 分子式: C23H31N3O
• 平均质量: 365.51174
• 单一同位素质量: 365.24671263
• SMILES: c1(nc(cc(=O)[nH]1)C1CCC1)c1c(CN2CCC(CC2)C(C)C)cccc1
• Canonical SMILES: CC(C1CCN(CC1)Cc1ccccc1c1nc(cc(=O)[nH]1)C1CCC1)C
• InChI: InChI=1S/C23H31N3O/c1-16(2)17-10-12-26(13-11-17)15-19-6-3-4-9-20(19)23-24-21(14-22(27)25-23)18-7-5-8-18/h3-4,6,9,14,16-18H,5,7-8,10-13,15H2,1-2H3,(H,24,25,27)
• InChIKey: ZKFZORCITHWZNB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.808793
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9377787
• LogD (pH = 7.4): 2.4200134
• Log P: 3.5789301
• 摩尔折射率: 112.0166 cm^3
• 极化性: 42.66868 Å^3
• 极化表面积: 44.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.49
• LOG S: -5.7
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5