6-methyl-2-{2-[(4-phenylbutan-2-yl)amino]ethyl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 453671
• 分子式: C17H23N3O
• 平均质量: 285.38402
• 单一同位素质量: 285.18411237
• SMILES: [nH]1c(nc(cc1=O)C)CCNC(CCc1ccccc1)C
• Canonical SMILES: CC(CCc1ccccc1)NCCc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C17H23N3O/c1-13(8-9-15-6-4-3-5-7-15)18-11-10-16-19-14(2)12-17(21)20-16/h3-7,12-13,18H,8-11H2,1-2H3,(H,19,20,21)
• InChIKey: XGLQWKHLGOGWIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.1011095
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.892675
• LogD (pH = 7.4): -0.03329306
• Log P: 1.4989552
• 摩尔折射率: 86.3899 cm^3
• 极化性: 33.01062 Å^3
• 极化表面积: 53.49 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: 3
• 质子供体: 2
• Log P: 1.43
• LOG S: -2.5
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 7