6-[(3,4-dimethoxypyridin-2-yl)methyl]-5,6-dihydro-1,6-naphthyridin-5-one

• ChemBase编号: 832803
• 分子式: C16H15N3O3
• 平均质量: 297.3086
• 单一同位素质量: 297.11134136
• SMILES: c1(=O)n(ccc2c1cccn2)Cc1c(c(ccn1)OC)OC
• Canonical SMILES: COc1c(OC)ccnc1Cn1ccc2c(c1=O)cccn2
• InChI: InChI=1S/C16H15N3O3/c1-21-14-5-8-18-13(15(14)22-2)10-19-9-6-12-11(16(19)20)4-3-7-17-12/h3-9H,10H2,1-2H3
• InChIKey: SZRBMOBWBDWZDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3,4-dimethoxypyridin-2-yl)methyl]-5,6-dihydro-1,6-naphthyridin-5-one
• IUPAC传统名: 6-[(3,4-dimethoxypyridin-2-yl)methyl]-1,6-naphthyridin-5-one
• 别名: 6-[(3,4-dimethoxypyridin-2-yl)methyl]-1,6-naphthyridin-5(6H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.62008625
• LogD (pH = 7.4): 0.83324254
• Log P: 0.83682454
• 摩尔折射率: 80.5884 cm^3
• 极化性: 30.640486 Å^3
• 极化表面积: 64.55 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: 5
• 质子供体: 0
• Log P: 1.3
• LOG S: -2.48
• 极化表面积: 66.24 Å^2
• 可自由旋转的化学键: 4