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

• ChemBase编号: 729572
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: N1(C(=O)NC(C1=O)(C)C)CC(=O)NCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: O=C(CN1C(=O)NC(C1=O)(C)C)NCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C17H23N5O3/c1-10-11-6-4-5-7-12(11)20-13(19-10)8-18-14(23)9-22-15(24)17(2,3)21-16(22)25/h4-9H2,1-3H3,(H,18,23)(H,21,25)
• InChIKey: LNRHKKRXDXHKNV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.842567
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.47391847
• LogD (pH = 7.4): 0.4739002
• Log P: 0.47405714
• 摩尔折射率: 90.391 cm^3
• 极化性: 34.496555 Å^3
• 极化表面积: 104.29 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: 0.94
• LOG S: -2.52
• 极化表面积: 104.29 Å^2
• 可自由旋转的化学键: 4