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

• ChemBase编号: 489975
• 分子式: C25H28N4O2S2
• 平均质量: 480.64542
• 单一同位素质量: 480.16536816
• SMILES: c1(sc(cc1)CN1Cc2c(c(CNC(=O)CSc3ccccc3)c(nc2)C)CC1)NC(=O)C
• Canonical SMILES: O=C(CSc1ccccc1)NCc1c(C)ncc2c1CCN(C2)Cc1ccc(s1)NC(=O)C
• InChI: InChI=1S/C25H28N4O2S2/c1-17-23(13-27-24(31)16-32-20-6-4-3-5-7-20)22-10-11-29(14-19(22)12-26-17)15-21-8-9-25(33-21)28-18(2)30/h3-9,12H,10-11,13-16H2,1-2H3,(H,27,31)(H,28,30)
• InChIKey: LGXVPLYJLMWSMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[(5-acetamidothiophen-2-yl)methyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(phenylsulfanyl)acetamide
• IUPAC传统名: N-({7-[(5-acetamidothiophen-2-yl)methyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-2-(phenylsulfanyl)acetamide
• 别名: N-[(7-{[5-(acetylamino)-2-thienyl]methyl}-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: 11.17566
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2297293
• LogD (pH = 7.4): 2.668953
• Log P: 2.845363
• 摩尔折射率: 136.1929 cm^3
• 极化性: 51.778652 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.82
• LOG S: -4.81
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 8