N-({3-methyl-7-[2-(pyrimidin-2-ylsulfanyl)acetyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(methylsulfanyl)benzamide

• ChemBase编号: 383475
• 分子式: C24H25N5O2S2
• 平均质量: 479.6176
• 单一同位素质量: 479.14496707
• SMILES: N1(C(=O)CSc2ncccn2)Cc2c(c(CNC(=O)c3c(SC)cccc3)c(nc2)C)CC1
• Canonical SMILES: CSc1ccccc1C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)CSc1ncccn1
• InChI: InChI=1S/C24H25N5O2S2/c1-16-20(13-28-23(31)19-6-3-4-7-21(19)32-2)18-8-11-29(14-17(18)12-27-16)22(30)15-33-24-25-9-5-10-26-24/h3-7,9-10,12H,8,11,13-15H2,1-2H3,(H,28,31)
• InChIKey: KZWHSDKFGVAJDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-methyl-7-[2-(pyrimidin-2-ylsulfanyl)acetyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(methylsulfanyl)benzamide
• IUPAC传统名: N-({3-methyl-7-[2-(pyrimidin-2-ylsulfanyl)acetyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-2-(methylsulfanyl)benzamide
• 别名: N-({3-methyl-7-[(2-pyrimidinylthio)acetyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(methylthio)benzamide

理论计算性质

JChem

• Acid pKa: 14.357999
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0979805
• LogD (pH = 7.4): 2.2661893
• Log P: 2.2688634
• 摩尔折射率: 134.9784 cm^3
• 极化性: 50.91869 Å^3
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.01
• LOG S: -5.96
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 6