N-{[3-methyl-7-(9-methyl-9H-carbazole-3-carbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-1,3-thiazole-5-carboxamide

• ChemBase编号: 745995
• 分子式: C28H25N5O2S
• 平均质量: 495.5954
• 单一同位素质量: 495.17289607
• SMILES: n1(c2c(c3c1cccc3)cc(C(=O)N1Cc3c(c(CNC(=O)c4scnc4)c(nc3)C)CC1)cc2)C
• Canonical SMILES: O=C(c1ccc2c(c1)c1ccccc1n2C)N1CCc2c(C1)cnc(c2CNC(=O)c1cncs1)C
• InChI: InChI=1S/C28H25N5O2S/c1-17-23(13-31-27(34)26-14-29-16-36-26)20-9-10-33(15-19(20)12-30-17)28(35)18-7-8-25-22(11-18)21-5-3-4-6-24(21)32(25)2/h3-8,11-12,14,16H,9-10,13,15H2,1-2H3,(H,31,34)
• InChIKey: HCEVAMPBOMHLJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-methyl-7-(9-methyl-9H-carbazole-3-carbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-{[3-methyl-7-(9-methylcarbazole-3-carbonyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-1,3-thiazole-5-carboxamide
• 别名: N-({3-methyl-7-[(9-methyl-9H-carbazol-3-yl)carbonyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.540189
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.709836
• LogD (pH = 7.4): 2.8779595
• Log P: 2.8806353
• 摩尔折射率: 141.1777 cm^3
• 极化性: 54.932426 Å^3
• 极化表面积: 80.12 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: 5
• 质子供体: 1
• Log P: 3.8
• LOG S: -7.5
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4