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

• ChemBase编号: 656508
• 分子式: C26H26N4OS2
• 平均质量: 474.64084
• 单一同位素质量: 474.15480347
• SMILES: c1(ncc(s1)CN1Cc2c(c(CNC(=O)Cc3sccc3)c(nc2)C)CC1)c1ccccc1
• Canonical SMILES: O=C(Cc1cccs1)NCc1c(C)ncc2c1CCN(C2)Cc1cnc(s1)c1ccccc1
• InChI: InChI=1S/C26H26N4OS2/c1-18-24(15-28-25(31)12-21-8-5-11-32-21)23-9-10-30(16-20(23)13-27-18)17-22-14-29-26(33-22)19-6-3-2-4-7-19/h2-8,11,13-14H,9-10,12,15-17H2,1H3,(H,28,31)
• InChIKey: BKUVIWNRBVPHLO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.980317
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2876499
• LogD (pH = 7.4): 3.8450158
• Log P: 4.1005406
• 摩尔折射率: 144.5806 cm^3
• 极化性: 51.890892 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.64
• LOG S: -5.65
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7