3-(2,5-dioxoimidazolidin-4-yl)-N-{2-[(3-methylpyridin-4-yl)amino]ethyl}propanamide

• ChemBase编号: 642671
• 分子式: C14H19N5O3
• 平均质量: 305.33236
• 单一同位素质量: 305.14878949
• SMILES: N1C(=O)NC(C1=O)CCC(=O)NCCNc1c(cncc1)C
• Canonical SMILES: O=C(CCC1NC(=O)NC1=O)NCCNc1ccncc1C
• InChI: InChI=1S/C14H19N5O3/c1-9-8-15-5-4-10(9)16-6-7-17-12(20)3-2-11-13(21)19-14(22)18-11/h4-5,8,11H,2-3,6-7H2,1H3,(H,15,16)(H,17,20)(H2,18,19,21,22)
• InChIKey: LEFVRPLJZFPXIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,5-dioxoimidazolidin-4-yl)-N-{2-[(3-methylpyridin-4-yl)amino]ethyl}propanamide
• IUPAC传统名: 3-(2,5-dioxoimidazolidin-4-yl)-N-{2-[(3-methylpyridin-4-yl)amino]ethyl}propanamide
• 别名: 3-(2,5-dioxo-4-imidazolidinyl)-N-{2-[(3-methyl-4-pyridinyl)amino]ethyl}propanamide

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 9.777337
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -2.2322402
• LogD (pH = 7.4): -2.182322
• Log P: -1.691525
• 摩尔折射率: 80.2164 cm^3
• 极化性: 30.051315 Å^3
• 极化表面积: 112.22 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 4
• Log P: -1.08
• LOG S: -1.81
• 极化表面积: 112.22 Å^2