N-{[2-(diethylamino)pyridin-3-yl]methyl}-2-(2,4-dioxoimidazolidin-1-yl)acetamide

• ChemBase编号: 432856
• 分子式: C15H21N5O3
• 平均质量: 319.35894
• 单一同位素质量: 319.16443956
• SMILES: C1(=O)NC(=O)CN1CC(=O)NCc1c(nccc1)N(CC)CC
• Canonical SMILES: CCN(c1ncccc1CNC(=O)CN1CC(=O)NC1=O)CC
• InChI: InChI=1S/C15H21N5O3/c1-3-19(4-2)14-11(6-5-7-16-14)8-17-12(21)9-20-10-13(22)18-15(20)23/h5-7H,3-4,8-10H2,1-2H3,(H,17,21)(H,18,22,23)
• InChIKey: HKHSHJVAGVZHMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(diethylamino)pyridin-3-yl]methyl}-2-(2,4-dioxoimidazolidin-1-yl)acetamide
• IUPAC传统名: N-{[2-(diethylamino)pyridin-3-yl]methyl}-2-(2,4-dioxoimidazolidin-1-yl)acetamide
• 别名: N-{[2-(diethylamino)-3-pyridinyl]methyl}-2-(2,4-dioxo-1-imidazolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 9.617915
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1107966
• LogD (pH = 7.4): -0.43622088
• Log P: -0.40890965
• 摩尔折射率: 85.4413 cm^3
• 极化性: 31.95193 Å^3
• 极化表面积: 94.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.47
• LOG S: -2.26
• 极化表面积: 94.64 Å^2
• 可自由旋转的化学键: 4