(2E)-N-methyl-N-[(1-methyl-1H-indol-3-yl)methyl]-3-(7-oxo-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)prop-2-enamide

• ChemBase编号: 1465
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: c12c(cc(cn1)/C=C/C(=O)N(C)Cc1cn(c3c1cccc3)C)CCC(=O)N2
• Canonical SMILES: O=C1CCc2c(N1)ncc(c2)/C=C/C(=O)N(Cc1cn(c2c1cccc2)C)C
• InChI: InChI=1S/C22H22N4O2/c1-25-13-17(18-5-3-4-6-19(18)25)14-26(2)21(28)10-7-15-11-16-8-9-20(27)24-22(16)23-12-15/h3-7,10-13H,8-9,14H2,1-2H3,(H,23,24,27)/b10-7+
• InChIKey: VAZMNDXVXVUKFY-JXMROGBWSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-N-methyl-N-[(1-methyl-1H-indol-3-yl)methyl]-3-(7-oxo-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)prop-2-enamide
• IUPAC传统名: @indole naphthyridinone
• 别名: Indole Naphthyridinone

登记号

• PubChem SID: 160964924; 46505531
• PubChem CID: 5288607

理论计算性质

JChem

• Acid pKa: 12.033965
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7386901
• LogD (pH = 7.4): 2.7434936
• Log P: 2.743565
• 摩尔折射率: 111.5558 cm^3
• 极化性: 42.231243 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.57
• LOG S: -4.28
• 溶解度: 1.96e-02 g/l

详细说明

DrugBank - DB01691

Drug information: experimental