N-[3-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]-4-(pyrimidin-2-yl)piperazine-1-carboxamide

• ChemBase编号: 778434
• 分子式: C19H23N7O2
• 平均质量: 381.43162
• 单一同位素质量: 381.19132301
• SMILES: C1(=O)N(c2cc(NC(=O)N3CCN(c4ncccn4)CC3)ccc2)CCN1C
• Canonical SMILES: O=C(N1CCN(CC1)c1ncccn1)Nc1cccc(c1)N1CCN(C1=O)C
• InChI: InChI=1S/C19H23N7O2/c1-23-8-13-26(19(23)28)16-5-2-4-15(14-16)22-18(27)25-11-9-24(10-12-25)17-20-6-3-7-21-17/h2-7,14H,8-13H2,1H3,(H,22,27)
• InChIKey: BCOVQAAOSBNIHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]-4-(pyrimidin-2-yl)piperazine-1-carboxamide
• IUPAC传统名: N-[3-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]-4-(pyrimidin-2-yl)piperazine-1-carboxamide
• 别名: N-[3-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.108533
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.86021686
• LogD (pH = 7.4): 0.86230874
• Log P: 0.86233634
• 摩尔折射率: 107.03 cm^3
• 极化性: 39.09384 Å^3
• 极化表面积: 84.91 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: 4
• 质子供体: 1
• Log P: 1.2
• LOG S: -3.01
• 极化表面积: 84.91 Å^2
• 可自由旋转的化学键: 3