5-(piperidin-4-yl)-5-(pyridin-2-yl)-3-(pyrimidin-2-ylmethyl)imidazolidine-2,4-dione

• ChemBase编号: 669770
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: N1(C(=O)C(NC1=O)(c1ncccc1)C1CCNCC1)Cc1ncccn1
• Canonical SMILES: O=C1NC(C(=O)N1Cc1ncccn1)(C1CCNCC1)c1ccccn1
• InChI: InChI=1S/C18H20N6O2/c25-16-18(13-5-10-19-11-6-13,14-4-1-2-7-20-14)23-17(26)24(16)12-15-21-8-3-9-22-15/h1-4,7-9,13,19H,5-6,10-12H2,(H,23,26)
• InChIKey: DRMNCIWHSTUMAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(piperidin-4-yl)-5-(pyridin-2-yl)-3-(pyrimidin-2-ylmethyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-(piperidin-4-yl)-5-(pyridin-2-yl)-3-(pyrimidin-2-ylmethyl)imidazolidine-2,4-dione
• 别名: 5-piperidin-4-yl-5-pyridin-2-yl-3-(pyrimidin-2-ylmethyl)imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 10.442285
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.1072721
• LogD (pH = 7.4): -2.332672
• Log P: -0.28779545
• 摩尔折射率: 93.4985 cm^3
• 极化性: 36.31808 Å^3
• 极化表面积: 100.11 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: 6
• 质子供体: 2
• Log P: 0.5
• LOG S: -2.2
• 极化表面积: 100.11 Å^2
• 可自由旋转的化学键: 4