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

• ChemBase编号: 672194
• 分子式: C15H19N5O3
• 平均质量: 317.34306
• 单一同位素质量: 317.14878949
• SMILES: N1C(=O)NC(C1=O)CC(=O)NCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: O=C(CC1NC(=O)NC1=O)NCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C15H19N5O3/c1-8-9-4-2-3-5-10(9)18-12(17-8)7-16-13(21)6-11-14(22)20-15(23)19-11/h11H,2-7H2,1H3,(H,16,21)(H2,19,20,22,23)
• InChIKey: JLBYLTLZCWIVQT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.619265
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.18964496
• LogD (pH = 7.4): -0.1920679
• Log P: -0.1894754
• 摩尔折射率: 80.7318 cm^3
• 极化性: 30.842024 Å^3
• 极化表面积: 113.08 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: 3
• Log P: -0.57
• LOG S: -2.34
• 极化表面积: 113.08 Å^2
• 可自由旋转的化学键: 4