5-methyl-5-(1-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}piperidin-4-yl)imidazolidine-2,4-dione

• ChemBase编号: 823239
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: N1C(=O)C(NC1=O)(C1CCN(Cc2nc(ncc2)C(C)C)CC1)C
• Canonical SMILES: CC(c1nccc(n1)CN1CCC(CC1)C1(C)NC(=O)NC1=O)C
• InChI: InChI=1S/C17H25N5O2/c1-11(2)14-18-7-4-13(19-14)10-22-8-5-12(6-9-22)17(3)15(23)20-16(24)21-17/h4,7,11-12H,5-6,8-10H2,1-3H3,(H2,20,21,23,24)
• InChIKey: VUKPINAHNTXHKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-5-(1-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}piperidin-4-yl)imidazolidine-2,4-dione
• IUPAC传统名: 5-{1-[(2-isopropylpyrimidin-4-yl)methyl]piperidin-4-yl}-5-methylimidazolidine-2,4-dione
• 别名: 5-{1-[(2-isopropylpyrimidin-4-yl)methyl]piperidin-4-yl}-5-methylimidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 10.159894
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.32404304
• LogD (pH = 7.4): 1.0969638
• Log P: 1.2696021
• 摩尔折射率: 90.3543 cm^3
• 极化性: 34.908733 Å^3
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.06
• LOG S: -2.98
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 4