3-methyl-2-(pyridin-4-yl)-1,2,3,4-tetrahydroquinazolin-4-one

• ChemBase编号: 124617
• 分子式: C14H13N3O
• 平均质量: 239.27252
• 单一同位素质量: 239.10586205
• SMILES: N1(C(=O)c2c(NC1c1ccncc1)cccc2)C
• Canonical SMILES: O=C1N(C)C(Nc2c1cccc2)c1ccncc1
• InChI: InChI=1S/C14H13N3O/c1-17-13(10-6-8-15-9-7-10)16-12-5-3-2-4-11(12)14(17)18/h2-9,13,16H,1H3
• InChIKey: LVGIEMHFCKANPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-2-(pyridin-4-yl)-1,2,3,4-tetrahydroquinazolin-4-one
• IUPAC传统名: 3-methyl-2-(pyridin-4-yl)-1,2-dihydroquinazolin-4-one
• 别名: 3-methyl-2-(pyridin-4-yl)-2,3-dihydroquinazolin-4(1H)-one

登记号

• PubChem SID: 162218970
• PubChem CID: 47117584

理论计算性质

• Acid pKa: 12.469217
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9538498
• LogD (pH = 7.4): 2.0536883
• Log P: 2.0551703
• 摩尔折射率: 70.3479 cm^3
• 极化性: 25.940922 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true