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

• ChemBase编号: 478370
• 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)c3sc(cc3)C)c(nc2)C)CC1
• Canonical SMILES: CSc1scc(n1)C(=O)N1CCc2c(C1)cnc(c2CNC(=O)c1ccc(s1)C)C
• InChI: InChI=1S/C21H22N4O2S3/c1-12-4-5-18(30-12)19(26)23-9-16-13(2)22-8-14-10-25(7-6-15(14)16)20(27)17-11-29-21(24-17)28-3/h4-5,8,11H,6-7,9-10H2,1-3H3,(H,23,26)
• InChIKey: PQRNKBCIJYEQKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.481924
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.493147
• LogD (pH = 7.4): 3.6612666
• Log P: 3.6639395
• 摩尔折射率: 122.8891 cm^3
• 极化性: 45.879932 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.93
• LOG S: -6.89
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4