5-methoxy-3-[1-(6-methylpyridin-2-yl)propan-2-yl]-3,4-dihydroquinazolin-4-one

• ChemBase编号: 379631
• 分子式: C18H19N3O2
• 平均质量: 309.36236
• 单一同位素质量: 309.14772686
• SMILES: c1(=O)n(cnc2c1c(OC)ccc2)C(Cc1nc(ccc1)C)C
• Canonical SMILES: COc1cccc2c1c(=O)n(cn2)C(Cc1cccc(n1)C)C
• InChI: InChI=1S/C18H19N3O2/c1-12-6-4-7-14(20-12)10-13(2)21-11-19-15-8-5-9-16(23-3)17(15)18(21)22/h4-9,11,13H,10H2,1-3H3
• InChIKey: UJTRTJVNBQKQME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-3-[1-(6-methylpyridin-2-yl)propan-2-yl]-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 5-methoxy-3-[1-(6-methylpyridin-2-yl)propan-2-yl]quinazolin-4-one
• 别名: 5-methoxy-3-[1-methyl-2-(6-methylpyridin-2-yl)ethyl]quinazolin-4(3H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9774804
• LogD (pH = 7.4): 2.161038
• Log P: 2.1639771
• 摩尔折射率: 89.9025 cm^3
• 极化性: 33.48318 Å^3
• 极化表面积: 54.79 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: 4
• 质子供体: 0
• Log P: 2.17
• LOG S: -2.01
• 极化表面积: 57.01 Å^2
• 可自由旋转的化学键: 4