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

• ChemBase编号: 689386
• 分子式: C17H26N6O2
• 平均质量: 346.42734
• 单一同位素质量: 346.2117241
• SMILES: N1C(=O)C(NC1=O)(C1CCN(Cc2cnc(nc2)NCCC)CC1)C
• Canonical SMILES: CCCNc1ncc(cn1)CN1CCC(CC1)C1(C)NC(=O)NC1=O
• InChI: InChI=1S/C17H26N6O2/c1-3-6-18-15-19-9-12(10-20-15)11-23-7-4-13(5-8-23)17(2)14(24)21-16(25)22-17/h9-10,13H,3-8,11H2,1-2H3,(H,18,19,20)(H2,21,22,24,25)
• InChIKey: KVRPHWVDDNPTAG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.164059
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.7117045
• LogD (pH = 7.4): 0.0053376425
• Log P: 0.5137658
• 摩尔折射率: 96.4631 cm^3
• 极化性: 36.13628 Å^3
• 极化表面积: 99.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.51
• LOG S: -2.16
• 极化表面积: 99.25 Å^2
• 可自由旋转的化学键: 6