1-methyl-3-[(4-methyl-6-phenylpyrimidin-2-yl)methyl]imidazolidin-2-one

• ChemBase编号: 510469
• 分子式: C16H18N4O
• 平均质量: 282.34032
• 单一同位素质量: 282.14806122
• SMILES: C1(=O)N(Cc2nc(cc(n2)C)c2ccccc2)CCN1C
• Canonical SMILES: O=C1N(C)CCN1Cc1nc(C)cc(n1)c1ccccc1
• InChI: InChI=1S/C16H18N4O/c1-12-10-14(13-6-4-3-5-7-13)18-15(17-12)11-20-9-8-19(2)16(20)21/h3-7,10H,8-9,11H2,1-2H3
• InChIKey: LRMOQCHTAHGWRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-[(4-methyl-6-phenylpyrimidin-2-yl)methyl]imidazolidin-2-one
• IUPAC传统名: 1-methyl-3-[(4-methyl-6-phenylpyrimidin-2-yl)methyl]imidazolidin-2-one
• 别名: 1-methyl-3-[(4-methyl-6-phenylpyrimidin-2-yl)methyl]imidazolidin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.030018
• LogD (pH = 7.4): 2.0301135
• Log P: 2.0301147
• 摩尔折射率: 80.9037 cm^3
• 极化性: 32.078815 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.38
• LOG S: -3.29
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3