1-[(6-methylpyridin-2-yl)methyl]-6-[(3-methylquinoxalin-2-yl)methyl]-3-(pyridin-4-yl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 581028
• 分子式: C30H28N6O
• 平均质量: 488.58292
• 单一同位素质量: 488.23245955
• SMILES: n1(c(=O)c(cc2c1CCN(C2)Cc1nc2c(nc1C)cccc2)c1ccncc1)Cc1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)Cn1c2CCN(Cc2cc(c1=O)c1ccncc1)Cc1nc2ccccc2nc1C
• InChI: InChI=1S/C30H28N6O/c1-20-6-5-7-24(32-20)18-36-29-12-15-35(19-28-21(2)33-26-8-3-4-9-27(26)34-28)17-23(29)16-25(30(36)37)22-10-13-31-14-11-22/h3-11,13-14,16H,12,15,17-19H2,1-2H3
• InChIKey: SHCNLNSMTPJDGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(6-methylpyridin-2-yl)methyl]-6-[(3-methylquinoxalin-2-yl)methyl]-3-(pyridin-4-yl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 1-[(6-methylpyridin-2-yl)methyl]-6-[(3-methylquinoxalin-2-yl)methyl]-3-(pyridin-4-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 1-[(6-methyl-2-pyridinyl)methyl]-6-[(3-methyl-2-quinoxalinyl)methyl]-3-(4-pyridinyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.9502246
• LogD (pH = 7.4): 2.0247033
• Log P: 2.07878
• 摩尔折射率: 143.5869 cm^3
• 极化性: 56.2855 Å^3
• 极化表面积: 75.11 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: 6
• 质子供体: 0
• Log P: 2.86
• LOG S: -4.78
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 5