3-(2,5-dioxoimidazolidin-4-yl)-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]propanamide

• ChemBase编号: 575846
• 分子式: C16H21N5O3
• 平均质量: 331.36964
• 单一同位素质量: 331.16443956
• SMILES: N1C(=O)NC(C1=O)CCC(=O)NCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: O=C(CCC1NC(=O)NC1=O)NCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C16H21N5O3/c1-9-10-4-2-3-5-11(10)19-13(18-9)8-17-14(22)7-6-12-15(23)21-16(24)20-12/h12H,2-8H2,1H3,(H,17,22)(H2,20,21,23,24)
• InChIKey: BSGPIFGBOHWUOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,5-dioxoimidazolidin-4-yl)-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]propanamide
• IUPAC传统名: 3-(2,5-dioxoimidazolidin-4-yl)-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]propanamide
• 别名: 3-(2,5-dioxo-4-imidazolidinyl)-N-[(4-methyl-5,6,7,8-tetrahydro-2-quinazolinyl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 9.627842
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.08465524
• LogD (pH = 7.4): 0.08228216
• Log P: 0.08482417
• 摩尔折射率: 85.4868 cm^3
• 极化性: 32.668392 Å^3
• 极化表面积: 113.08 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: 5
• 质子供体: 3
• Log P: -0.39
• LOG S: -2.59
• 极化表面积: 113.08 Å^2
• 可自由旋转的化学键: 5