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

• ChemBase编号: 327437
• 分子式: C15H13N3O
• 平均质量: 251.28322
• 单一同位素质量: 251.10586205
• SMILES: c1(=O)n(ccc2c1cccn2)Cc1c(cncc1)C
• Canonical SMILES: Cc1cnccc1Cn1ccc2c(c1=O)cccn2
• InChI: InChI=1S/C15H13N3O/c1-11-9-16-7-4-12(11)10-18-8-5-14-13(15(18)19)3-2-6-17-14/h2-9H,10H2,1H3
• InChIKey: PXQCBWUXKZCUPF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3057668
• LogD (pH = 7.4): 1.578729
• Log P: 1.5841166
• 摩尔折射率: 73.2254 cm^3
• 极化性: 27.347338 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.24
• LOG S: -0.79
• 极化表面积: 47.78 Å^2
• 可自由旋转的化学键: 2