3-(2,5-dioxoimidazolidin-4-yl)-N-(isoquinolin-5-ylmethyl)-N-methylpropanamide

• ChemBase编号: 601704
• 分子式: C17H18N4O3
• 平均质量: 326.34982
• 单一同位素质量: 326.13789046
• SMILES: N1C(=O)NC(C1=O)CCC(=O)N(Cc1c2c(cncc2)ccc1)C
• Canonical SMILES: O=C1NC(=O)C(N1)CCC(=O)N(Cc1cccc2c1ccnc2)C
• InChI: InChI=1S/C17H18N4O3/c1-21(15(22)6-5-14-16(23)20-17(24)19-14)10-12-4-2-3-11-9-18-8-7-13(11)12/h2-4,7-9,14H,5-6,10H2,1H3,(H2,19,20,23,24)
• InChIKey: ZHHAUKBNIJKQEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,5-dioxoimidazolidin-4-yl)-N-(isoquinolin-5-ylmethyl)-N-methylpropanamide
• IUPAC传统名: 3-(2,5-dioxoimidazolidin-4-yl)-N-(isoquinolin-5-ylmethyl)-N-methylpropanamide
• 别名: 3-(2,5-dioxo-4-imidazolidinyl)-N-(5-isoquinolinylmethyl)-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 9.637712
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.20753446
• LogD (pH = 7.4): -0.10201578
• Log P: -0.09791996
• 摩尔折射率: 86.8519 cm^3
• 极化性: 34.566246 Å^3
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.59
• LOG S: -2.39
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 5