3-{2-[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione

• ChemBase编号: 588840
• 分子式: C15H19N5O3
• 平均质量: 317.34306
• 单一同位素质量: 317.14878949
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1CCC(c2nc(ncc2)C)CC1
• Canonical SMILES: Cc1nccc(n1)C1CCN(CC1)C(=O)CN1C(=O)CNC1=O
• InChI: InChI=1S/C15H19N5O3/c1-10-16-5-2-12(18-10)11-3-6-19(7-4-11)14(22)9-20-13(21)8-17-15(20)23/h2,5,11H,3-4,6-9H2,1H3,(H,17,23)
• InChIKey: KHAFLBBKKPPWRW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.849657
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.84958786
• LogD (pH = 7.4): -0.8493006
• Log P: -0.8492815
• 摩尔折射率: 81.3194 cm^3
• 极化性: 30.990717 Å^3
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.36
• LOG S: -1.66
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 3