2-methyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase编号: 309165
• 分子式: C9H13N3O
• 平均质量: 179.21902
• 单一同位素质量: 179.10586205
• SMILES: c12c(=O)[nH]c(nc1CCNCC2)C
• Canonical SMILES: Cc1nc2CCNCCc2c(=O)[nH]1
• InChI: InChI=1S/C9H13N3O/c1-6-11-8-3-5-10-4-2-7(8)9(13)12-6/h10H,2-5H2,1H3,(H,11,12,13)
• InChIKey: DJXOCPHFYNUINN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 2-methyl-3H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 2-methyl-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

登记号

• CAS号: 391953-90-5
• MDL号: MFCD20502796

理论计算性质

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -4.227403
• LogD (pH = 7.4): -3.1858757
• Log P: -1.9283364
• 摩尔折射率: 50.6355 cm^3
• 极化性: 19.076317 Å^3
• 极化表面积: 53.49 Å^2