7-{2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]acetyl}-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridine-4-carbonitrile

• ChemBase编号: 522615
• 分子式: C17H18N4OS2
• 平均质量: 358.48102
• 单一同位素质量: 358.09220322
• SMILES: N1(C(=O)Cc2nc(sc2)SCC)Cc2c(c(C#N)c(nc2)C)CC1
• Canonical SMILES: CCSc1scc(n1)CC(=O)N1CCc2c(C1)cnc(c2C#N)C
• InChI: InChI=1S/C17H18N4OS2/c1-3-23-17-20-13(10-24-17)6-16(22)21-5-4-14-12(9-21)8-19-11(2)15(14)7-18/h8,10H,3-6,9H2,1-2H3
• InChIKey: ARVPEBKLYRBMLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]acetyl}-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridine-4-carbonitrile
• IUPAC传统名: 7-{2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]acetyl}-3-methyl-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile
• 别名: 7-{[2-(ethylthio)-1,3-thiazol-4-yl]acetyl}-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridine-4-carbonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3955646
• LogD (pH = 7.4): 2.3956978
• Log P: 2.3956995
• 摩尔折射率: 96.926 cm^3
• 极化性: 36.85854 Å^3
• 极化表面积: 69.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.17
• LOG S: -4.79
• 极化表面积: 69.88 Å^2
• 可自由旋转的化学键: 4