6-ethyl-2-(2-{[(3-hydroxy-3-phenylpropyl)(methyl)amino]methyl}phenyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 863178
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: c1([nH]c(=O)cc(n1)CC)c1c(CN(CCC(c2ccccc2)O)C)cccc1
• Canonical SMILES: CCc1cc(=O)[nH]c(n1)c1ccccc1CN(CCC(c1ccccc1)O)C
• InChI: InChI=1S/C23H27N3O2/c1-3-19-15-22(28)25-23(24-19)20-12-8-7-11-18(20)16-26(2)14-13-21(27)17-9-5-4-6-10-17/h4-12,15,21,27H,3,13-14,16H2,1-2H3,(H,24,25,28)
• InChIKey: CDYOBHVRXOUTEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.2769985
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.11055605
• LogD (pH = 7.4): 1.7923963
• Log P: 2.7264469
• 摩尔折射率: 114.3465 cm^3
• 极化性: 43.28154 Å^3
• 极化表面积: 64.93 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.75
• LOG S: -4.3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 8