6-ethyl-2-(3-{[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]methyl}phenyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 655569
• 分子式: C24H27N3O2
• 平均质量: 389.49008
• 单一同位素质量: 389.21032712
• SMILES: c1([nH]c(=O)cc(n1)CC)c1cc(CN2CC(c3c(C)cccc3)(CC2)O)ccc1
• Canonical SMILES: CCc1cc(=O)[nH]c(n1)c1cccc(c1)CN1CCC(C1)(O)c1ccccc1C
• InChI: InChI=1S/C24H27N3O2/c1-3-20-14-22(28)26-23(25-20)19-9-6-8-18(13-19)15-27-12-11-24(29,16-27)21-10-5-4-7-17(21)2/h4-10,13-14,29H,3,11-12,15-16H2,1-2H3,(H,25,26,28)
• InChIKey: QXJYTOSNYONFEH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.33459
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.24328776
• LogD (pH = 7.4): 1.8411571
• Log P: 2.9214435
• 摩尔折射率: 117.3083 cm^3
• 极化性: 44.312794 Å^3
• 极化表面积: 64.93 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: 4
• 质子供体: 2
• Log P: 3.29
• LOG S: -4.85
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 5