5-methyl-5-(piperidin-4-yl)-3-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}imidazolidine-2,4-dione

• ChemBase编号: 641904
• 分子式: C17H20N6O3
• 平均质量: 356.3791
• 单一同位素质量: 356.15968853
• SMILES: N1(C(=O)NC(C1=O)(C1CCNCC1)C)Cc1nc(no1)c1cnccc1
• Canonical SMILES: O=C1NC(C(=O)N1Cc1onc(n1)c1cccnc1)(C)C1CCNCC1
• InChI: InChI=1S/C17H20N6O3/c1-17(12-4-7-18-8-5-12)15(24)23(16(25)21-17)10-13-20-14(22-26-13)11-3-2-6-19-9-11/h2-3,6,9,12,18H,4-5,7-8,10H2,1H3,(H,21,25)
• InChIKey: LICYSKQQQVVSQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-5-(piperidin-4-yl)-3-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}imidazolidine-2,4-dione
• IUPAC传统名: 5-methyl-5-(piperidin-4-yl)-3-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}imidazolidine-2,4-dione
• 别名: 5-methyl-5-piperidin-4-yl-3-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.035356
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.067712
• LogD (pH = 7.4): -2.294841
• Log P: -0.101192
• 摩尔折射率: 103.1857 cm^3
• 极化性: 35.784702 Å^3
• 极化表面积: 113.25 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: 7
• 质子供体: 2
• Log P: 1.16
• LOG S: -2.79
• 极化表面积: 113.25 Å^2
• 可自由旋转的化学键: 4