2-(2,5-dioxo-1-propylimidazolidin-4-yl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]acetamide

• ChemBase编号: 533465
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: N1(C(=O)NC(C1=O)CC(=O)NCc1c2c(cnc1C)CNCC2)CCC
• Canonical SMILES: CCCN1C(=O)NC(C1=O)CC(=O)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C18H25N5O3/c1-3-6-23-17(25)15(22-18(23)26)7-16(24)21-10-14-11(2)20-9-12-8-19-5-4-13(12)14/h9,15,19H,3-8,10H2,1-2H3,(H,21,24)(H,22,26)
• InChIKey: HMVPTVXWKQLHGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dioxo-1-propylimidazolidin-4-yl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]acetamide
• IUPAC传统名: 2-(2,5-dioxo-1-propylimidazolidin-4-yl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]acetamide
• 别名: 2-(2,5-dioxo-1-propyl-4-imidazolidinyl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.496694
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.795964
• LogD (pH = 7.4): -2.2637856
• Log P: -0.76712006
• 摩尔折射率: 96.0684 cm^3
• 极化性: 36.948772 Å^3
• 极化表面积: 103.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.34
• LOG S: -0.69
• 极化表面积: 103.43 Å^2
• 可自由旋转的化学键: 6