1-methyl-2-[(4-methylquinazolin-2-yl)amino]-1,4-dihydroquinazolin-4-one

• ChemBase编号: 203800
• 分子式: C18H15N5O
• 平均质量: 317.3446
• 单一同位素质量: 317.12766013
• SMILES: c1(nc(=O)c2c(n1C)cccc2)Nc1nc(c2c(n1)cccc2)C
• Canonical SMILES: Cn1c(Nc2nc(C)c3c(n2)cccc3)nc(=O)c2c1cccc2
• InChI: InChI=1S/C18H15N5O/c1-11-12-7-3-5-9-14(12)20-17(19-11)22-18-21-16(24)13-8-4-6-10-15(13)23(18)2/h3-10H,1-2H3,(H,19,20,21,22,24)
• InChIKey: BRQNAUKMQQVIGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-[(4-methylquinazolin-2-yl)amino]-1,4-dihydroquinazolin-4-one
• IUPAC传统名: 1-methyl-2-[(4-methylquinazolin-2-yl)amino]quinazolin-4-one

登记号

• PubChem SID: 164259710
• PubChem CID: 845366

理论计算性质

• Acid pKa: 12.182763
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.8306694
• LogD (pH = 7.4): 2.832295
• Log P: 2.8323226
• 摩尔折射率: 93.6031 cm^3
• 极化性: 35.249584 Å^3
• 极化表面积: 70.48 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds