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

• ChemBase编号: 690144
• 分子式: C22H24N4O3S3
• 平均质量: 488.64596
• 单一同位素质量: 488.10105365
• SMILES: c1(nc(sc1)SC)C(=O)N1Cc2c(c(CNS(=O)(=O)Cc3ccccc3)c(nc2)C)CC1
• Canonical SMILES: CSc1scc(n1)C(=O)N1CCc2c(C1)cnc(c2CNS(=O)(=O)Cc1ccccc1)C
• InChI: InChI=1S/C22H24N4O3S3/c1-15-19(11-24-32(28,29)14-16-6-4-3-5-7-16)18-8-9-26(12-17(18)10-23-15)21(27)20-13-31-22(25-20)30-2/h3-7,10,13,24H,8-9,11-12,14H2,1-2H3
• InChIKey: RKOVPRLSCDPJTH-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)-1-phenylmethanesulfonamide
• 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)-1-phenylmethanesulfonamide
• 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]-1-phenylmethanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.07861
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4534214
• LogD (pH = 7.4): 2.6192558
• Log P: 2.622724
• 摩尔折射率: 128.6098 cm^3
• 极化性: 49.743195 Å^3
• 极化表面积: 92.26 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: 6
• 质子供体: 1
• Log P: 2.26
• LOG S: -5.95
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 5