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

• ChemBase编号: 458973
• 分子式: C21H22N4O2S3
• 平均质量: 458.61998
• 单一同位素质量: 458.09048896
• SMILES: c1(nc(sc1)SC)C(=O)N1Cc2c(c(CNC(=O)Cc3cscc3)c(nc2)C)CC1
• Canonical SMILES: CSc1scc(n1)C(=O)N1CCc2c(C1)cnc(c2CNC(=O)Cc1cscc1)C
• InChI: InChI=1S/C21H22N4O2S3/c1-13-17(9-23-19(26)7-14-4-6-29-11-14)16-3-5-25(10-15(16)8-22-13)20(27)18-12-30-21(24-18)28-2/h4,6,8,11-12H,3,5,7,9-10H2,1-2H3,(H,23,26)
• InChIKey: OPFAPHBWMIDVOZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.518897
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.694993
• LogD (pH = 7.4): 2.8631315
• Log P: 2.8658047
• 摩尔折射率: 122.1001 cm^3
• 极化性: 46.147583 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: 2.13
• LOG S: -5.99
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5