8-methyl-2-[(methylamino)methyl]-3,4-dihydroquinazolin-4-one

• ChemBase编号: 120902
• 分子式: C11H13N3O
• 平均质量: 203.24042
• 单一同位素质量: 203.10586205
• SMILES: c1(=O)c2c(nc([nH]1)CNC)c(ccc2)C
• Canonical SMILES: CNCc1nc2c(C)cccc2c(=O)[nH]1
• InChI: InChI=1S/C11H13N3O/c1-7-4-3-5-8-10(7)13-9(6-12-2)14-11(8)15/h3-5,12H,6H2,1-2H3,(H,13,14,15)
• InChIKey: MDOSUEVYQMUTDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-2-[(methylamino)methyl]-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 8-methyl-2-[(methylamino)methyl]-3H-quinazolin-4-one
• 别名: 8-methyl-2-((methylamino)methyl)quinazolin-4(3H)-one

登记号

• PubChem SID: 162215255
• PubChem CID: 54773378

理论计算性质

• Acid pKa: 9.692425
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.4256892
• LogD (pH = 7.4): 0.26807135
• Log P: 0.67769086
• 摩尔折射率: 60.5654 cm^3
• 极化性: 21.953512 Å^3
• 极化表面积: 53.49 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true