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

• ChemBase编号: 702946
• 分子式: C15H13N3O2
• 平均质量: 267.28262
• 单一同位素质量: 267.10077667
• SMILES: c1(=O)n(ccc2c1cccn2)Cc1c(nccc1)OC
• Canonical SMILES: COc1ncccc1Cn1ccc2c(c1=O)cccn2
• InChI: InChI=1S/C15H13N3O2/c1-20-14-11(4-2-8-17-14)10-18-9-6-13-12(15(18)19)5-3-7-16-13/h2-9H,10H2,1H3
• InChIKey: KIONKODFEFQYHP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5038493
• LogD (pH = 7.4): 1.5074356
• Log P: 1.5074815
• 摩尔折射率: 74.9609 cm^3
• 极化性: 28.110485 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.37
• LOG S: -2.32
• 极化表面积: 57.01 Å^2
• 可自由旋转的化学键: 3