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

• ChemBase编号: 759903
• 分子式: C21H29N3O
• 平均质量: 339.47446
• 单一同位素质量: 339.23106256
• SMILES: c1([nH]c(=O)cc(n1)CCCC)c1ccc(CN2CCC(CC2)C)cc1
• Canonical SMILES: CCCCc1cc(=O)[nH]c(n1)c1ccc(cc1)CN1CCC(CC1)C
• InChI: InChI=1S/C21H29N3O/c1-3-4-5-19-14-20(25)23-21(22-19)18-8-6-17(7-9-18)15-24-12-10-16(2)11-13-24/h6-9,14,16H,3-5,10-13,15H2,1-2H3,(H,22,23,25)
• InChIKey: QSGMXDMRUCUIES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.778602
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7549829
• LogD (pH = 7.4): 2.2442968
• Log P: 3.3882535
• 摩尔折射率: 104.7986 cm^3
• 极化性: 39.7136 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: 4.44
• LOG S: -5.47
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 6