5-(2-{2-methyl-4-oxo-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}-2-oxoethyl)-3-propylimidazolidine-2,4-dione

• ChemBase编号: 853899
• 分子式: C17H23N5O4
• 平均质量: 361.39562
• 单一同位素质量: 361.17500424
• SMILES: N1(C(=O)NC(C1=O)CC(=O)N1CCc2c(=O)[nH]c(nc2CC1)C)CCC
• Canonical SMILES: CCCN1C(=O)NC(C1=O)CC(=O)N1CCc2c(CC1)nc([nH]c2=O)C
• InChI: InChI=1S/C17H23N5O4/c1-3-6-22-16(25)13(20-17(22)26)9-14(23)21-7-4-11-12(5-8-21)18-10(2)19-15(11)24/h13H,3-9H2,1-2H3,(H,20,26)(H,18,19,24)
• InChIKey: FLHDXGVOBRNAFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{2-methyl-4-oxo-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}-2-oxoethyl)-3-propylimidazolidine-2,4-dione
• IUPAC传统名: 5-(2-{2-methyl-4-oxo-3H,5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl}-2-oxoethyl)-3-propylimidazolidine-2,4-dione
• 别名: 5-[2-(2-methyl-4-oxo-3,4,5,6,8,9-hexahydro-7H-pyrimido[4,5-d]azepin-7-yl)-2-oxoethyl]-3-propylimidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 9.228617
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6332991
• LogD (pH = 7.4): -1.6388863
• Log P: -1.633219
• 摩尔折射率: 93.3024 cm^3
• 极化性: 35.30156 Å^3
• 极化表面积: 111.18 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: -0.33
• LOG S: -2.86
• 极化表面积: 115.47 Å^2
• 可自由旋转的化学键: 4