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

• ChemBase编号: 483357
• 分子式: C24H25N5O2S
• 平均质量: 447.5526
• 单一同位素质量: 447.17289607
• SMILES: N1(C(=O)CSc2ccccc2)Cc2c(c(CNC(=O)c3ncc(nc3)C)c(nc2)C)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2CNC(=O)c1cnc(cn1)C)C)CSc1ccccc1
• InChI: InChI=1S/C24H25N5O2S/c1-16-10-27-22(13-25-16)24(31)28-12-21-17(2)26-11-18-14-29(9-8-20(18)21)23(30)15-32-19-6-4-3-5-7-19/h3-7,10-11,13H,8-9,12,14-15H2,1-2H3,(H,28,31)
• InChIKey: QNJCKOPXRGISQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-({3-methyl-7-[2-(phenylsulfanyl)acetyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)pyrazine-2-carboxamide
• IUPAC传统名: 5-methyl-N-({3-methyl-7-[2-(phenylsulfanyl)acetyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)pyrazine-2-carboxamide
• 别名: 5-methyl-N-({3-methyl-7-[(phenylthio)acetyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-pyrazinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.781553
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.79642785
• LogD (pH = 7.4): 0.9645729
• Log P: 0.96724635
• 摩尔折射率: 125.5149 cm^3
• 极化性: 47.765636 Å^3
• 极化表面积: 88.08 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: 5
• 质子供体: 1
• Log P: 2.21
• LOG S: -5.57
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 6