4-(2,4-dioxoimidazolidin-1-yl)-N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}benzamide

• ChemBase编号: 543264
• 分子式: C17H18N6O3
• 平均质量: 354.36322
• 单一同位素质量: 354.14403847
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)N(Cc2cnc(nc2)NC)C)cc1
• Canonical SMILES: CNc1ncc(cn1)CN(C(=O)c1ccc(cc1)N1CC(=O)NC1=O)C
• InChI: InChI=1S/C17H18N6O3/c1-18-16-19-7-11(8-20-16)9-22(2)15(25)12-3-5-13(6-4-12)23-10-14(24)21-17(23)26/h3-8H,9-10H2,1-2H3,(H,18,19,20)(H,21,24,26)
• InChIKey: RFPVRQKCTYJVPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,4-dioxoimidazolidin-1-yl)-N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}benzamide
• IUPAC传统名: 4-(2,4-dioxoimidazolidin-1-yl)-N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}benzamide
• 别名: 4-(2,4-dioxo-1-imidazolidinyl)-N-methyl-N-{[2-(methylamino)-5-pyrimidinyl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 9.064493
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.31984302
• LogD (pH = 7.4): -0.3272835
• Log P: -0.31806663
• 摩尔折射率: 96.0089 cm^3
• 极化性: 34.907352 Å^3
• 极化表面积: 107.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.4
• LOG S: -1.9
• 极化表面积: 107.53 Å^2
• 可自由旋转的化学键: 5