2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]acetamide

• ChemBase编号: 550178
• 分子式: C17H24N6O3
• 平均质量: 360.41086
• 单一同位素质量: 360.19098866
• SMILES: N1(C(=O)NC(C1=O)(C)C)CC(=O)NC1c2c(nc(nc2)N(C)C)CCC1
• Canonical SMILES: O=C(NC1CCCc2c1cnc(n2)N(C)C)CN1C(=O)NC(C1=O)(C)C
• InChI: InChI=1S/C17H24N6O3/c1-17(2)14(25)23(16(26)21-17)9-13(24)19-11-6-5-7-12-10(11)8-18-15(20-12)22(3)4/h8,11H,5-7,9H2,1-4H3,(H,19,24)(H,21,26)
• InChIKey: AYXYACKADDLZJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]acetamide
• IUPAC传统名: 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]acetamide
• 别名: N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]-2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.101426
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.11303095
• LogD (pH = 7.4): 0.120027564
• Log P: 0.120203994
• 摩尔折射率: 95.363 cm^3
• 极化性: 35.80306 Å^3
• 极化表面积: 107.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.14
• LOG S: -2.8
• 极化表面积: 107.53 Å^2
• 可自由旋转的化学键: 4