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

• ChemBase编号: 363835
• 分子式: C24H26N4O2S2
• 平均质量: 466.61884
• 单一同位素质量: 466.14971809
• SMILES: c1(C(=O)N2Cc3c(c(CNC(=O)CSc4ccccc4)c(nc3)C)CC2)c(nc(s1)C)C
• Canonical SMILES: O=C(CSc1ccccc1)NCc1c(C)ncc2c1CCN(C2)C(=O)c1sc(nc1C)C
• InChI: InChI=1S/C24H26N4O2S2/c1-15-21(12-26-22(29)14-31-19-7-5-4-6-8-19)20-9-10-28(13-18(20)11-25-15)24(30)23-16(2)27-17(3)32-23/h4-8,11H,9-10,12-14H2,1-3H3,(H,26,29)
• InChIKey: MFWXTAMRDAIZQH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.606869
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7601372
• LogD (pH = 7.4): 1.9283634
• Log P: 1.9310378
• 摩尔折射率: 129.6339 cm^3
• 极化性: 49.10395 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: 2.75
• LOG S: -6.0
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6