6,7-dimethoxy-3-[1-(6-methylpyridin-2-yl)propan-2-yl]-3,4-dihydroquinazolin-4-one

• ChemBase编号: 633266
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: n1(c(=O)c2c(nc1)cc(c(c2)OC)OC)C(Cc1nc(ccc1)C)C
• Canonical SMILES: COc1cc2c(cc1OC)ncn(c2=O)C(Cc1cccc(n1)C)C
• InChI: InChI=1S/C19H21N3O3/c1-12-6-5-7-14(21-12)8-13(2)22-11-20-16-10-18(25-4)17(24-3)9-15(16)19(22)23/h5-7,9-11,13H,8H2,1-4H3
• InChIKey: DLSPFCDWMPUDED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,7-dimethoxy-3-[1-(6-methylpyridin-2-yl)propan-2-yl]-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 6,7-dimethoxy-3-[1-(6-methylpyridin-2-yl)propan-2-yl]quinazolin-4-one
• 别名: 6,7-dimethoxy-3-[1-methyl-2-(6-methylpyridin-2-yl)ethyl]quinazolin-4(3H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8193852
• LogD (pH = 7.4): 2.0033612
• Log P: 2.006306
• 摩尔折射率: 96.3657 cm^3
• 极化性: 36.008083 Å^3
• 极化表面积: 64.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.07
• LOG S: -2.14
• 极化表面积: 66.24 Å^2
• 可自由旋转的化学键: 5