2-(5-cyano-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridin-2-yl)-N-[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide

• ChemBase编号: 635907
• 分子式: C16H18N6OS2
• 平均质量: 374.48372
• 单一同位素质量: 374.09835123
• SMILES: c1(sc(nn1)SCC)NC(=O)CN1Cc2c(c(C#N)c(nc2)C)CC1
• Canonical SMILES: CCSc1nnc(s1)NC(=O)CN1CCc2c(C1)cnc(c2C#N)C
• InChI: InChI=1S/C16H18N6OS2/c1-3-24-16-21-20-15(25-16)19-14(23)9-22-5-4-12-11(8-22)7-18-10(2)13(12)6-17/h7H,3-5,8-9H2,1-2H3,(H,19,20,23)
• InChIKey: LHNADAMBMLBIJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-cyano-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridin-2-yl)-N-[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
• IUPAC传统名: 2-(5-cyano-6-methyl-3,4-dihydro-1H-2,7-naphthyridin-2-yl)-N-[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
• 别名: 2-(5-cyano-6-methyl-3,4-dihydro-2,7-naphthyridin-2(1H)-yl)-N-[5-(ethylthio)-1,3,4-thiadiazol-2-yl]acetamide

理论计算性质

JChem

• Acid pKa: 10.250861
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6019564
• LogD (pH = 7.4): 1.6600194
• Log P: 1.6614034
• 摩尔折射率: 102.2629 cm^3
• 极化性: 37.488075 Å^3
• 极化表面积: 94.8 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: 6
• 质子供体: 1
• Log P: 1.67
• LOG S: -3.62
• 极化表面积: 94.8 Å^2
• 可自由旋转的化学键: 5