6-(4-chlorophenyl)-2-(3-{[(2-hydroxyethyl)(methyl)amino]methyl}phenyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 541702
• 分子式: C20H20ClN3O2
• 平均质量: 369.8447
• 单一同位素质量: 369.12440458
• SMILES: n1c([nH]c(=O)cc1c1ccc(cc1)Cl)c1cc(CN(CCO)C)ccc1
• Canonical SMILES: OCCN(Cc1cccc(c1)c1nc(cc(=O)[nH]1)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C20H20ClN3O2/c1-24(9-10-25)13-14-3-2-4-16(11-14)20-22-18(12-19(26)23-20)15-5-7-17(21)8-6-15/h2-8,11-12,25H,9-10,13H2,1H3,(H,22,23,26)
• InChIKey: JABAXBQRCGKUKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.961468
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.35318023
• LogD (pH = 7.4): 1.388322
• Log P: 2.049631
• 摩尔折射率: 105.3431 cm^3
• 极化性: 39.674595 Å^3
• 极化表面积: 64.93 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: 4
• 质子供体: 2
• Log P: 2.95
• LOG S: -4.42
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 6