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

• ChemBase编号: 862186
• 分子式: C23H23N5O2S
• 平均质量: 433.52602
• 单一同位素质量: 433.157246
• SMILES: N1(C(=O)c2ccc(SC)cc2)Cc2c(c(CNC(=O)c3nccnc3)c(nc2)C)CC1
• Canonical SMILES: CSc1ccc(cc1)C(=O)N1CCc2c(C1)cnc(c2CNC(=O)c1cnccn1)C
• InChI: InChI=1S/C23H23N5O2S/c1-15-20(12-27-22(29)21-13-24-8-9-25-21)19-7-10-28(14-17(19)11-26-15)23(30)16-3-5-18(31-2)6-4-16/h3-6,8-9,11,13H,7,10,12,14H2,1-2H3,(H,27,29)
• InChIKey: MSQCWBIFLJITBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.433082
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1560158
• LogD (pH = 7.4): 1.3241365
• Log P: 1.3268096
• 摩尔折射率: 121.9474 cm^3
• 极化性: 45.783653 Å^3
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.19
• LOG S: -5.4
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 4