2-(1-methyl-1H-indol-3-yl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]acetamide

• ChemBase编号: 728790
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: c1(cn(c2c1cccc2)C)CC(=O)NCc1c2c(cnc1C)CNCC2
• Canonical SMILES: O=C(Cc1cn(c2c1cccc2)C)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C21H24N4O/c1-14-19(17-7-8-22-10-16(17)11-23-14)12-24-21(26)9-15-13-25(2)20-6-4-3-5-18(15)20/h3-6,11,13,22H,7-10,12H2,1-2H3,(H,24,26)
• InChIKey: ZQAFWRIVSIEMOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methyl-1H-indol-3-yl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]acetamide
• IUPAC传统名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-(1-methylindol-3-yl)acetamide
• 别名: 2-(1-methyl-1H-indol-3-yl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.550646
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.4422766
• LogD (pH = 7.4): 0.08996081
• Log P: 1.5865738
• 摩尔折射率: 103.6725 cm^3
• 极化性: 40.748302 Å^3
• 极化表面积: 58.95 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: 3
• 质子供体: 2
• Log P: 0.84
• LOG S: -1.16
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 4