2-(3-{[(2-hydroxy-2-phenylethyl)(methyl)amino]methyl}phenyl)-6-(propan-2-yl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 323028
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: n1c([nH]c(=O)cc1C(C)C)c1cc(CN(CC(c2ccccc2)O)C)ccc1
• Canonical SMILES: CN(CC(c1ccccc1)O)Cc1cccc(c1)c1nc(cc(=O)[nH]1)C(C)C
• InChI: InChI=1S/C23H27N3O2/c1-16(2)20-13-22(28)25-23(24-20)19-11-7-8-17(12-19)14-26(3)15-21(27)18-9-5-4-6-10-18/h4-13,16,21,27H,14-15H2,1-3H3,(H,24,25,28)
• InChIKey: YQSDHMDSTSOUPI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.217708
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.46537006
• LogD (pH = 7.4): 2.1713605
• Log P: 3.080206
• 摩尔折射率: 113.9527 cm^3
• 极化性: 43.28103 Å^3
• 极化表面积: 64.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.12
• LOG S: -4.62
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 7