N-({3-methyl-7-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)thiophene-2-carboxamide

• ChemBase编号: 846907
• 分子式: C26H24N4O2S2
• 平均质量: 488.62436
• 单一同位素质量: 488.13406803
• SMILES: n1c(scc1CC(=O)N1Cc2c(c(CNC(=O)c3sccc3)c(nc2)C)CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2CNC(=O)c1cccs1)C)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C26H24N4O2S2/c1-17-22(14-28-25(32)23-8-5-11-33-23)21-9-10-30(15-19(21)13-27-17)24(31)12-20-16-34-26(29-20)18-6-3-2-4-7-18/h2-8,11,13,16H,9-10,12,14-15H2,1H3,(H,28,32)
• InChIKey: JKLAJGCPGOVBDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-methyl-7-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)thiophene-2-carboxamide
• IUPAC传统名: N-({3-methyl-7-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)thiophene-2-carboxamide
• 别名: N-({3-methyl-7-[(2-phenyl-1,3-thiazol-4-yl)acetyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.06634
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5395796
• LogD (pH = 7.4): 3.707872
• Log P: 3.7105472
• 摩尔折射率: 144.7536 cm^3
• 极化性: 51.458202 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.29
• LOG S: -7.21
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6