6-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 836865
• 分子式: C15H13N5O2S2
• 平均质量: 359.42602
• 单一同位素质量: 359.05106668
• SMILES: c12c([nH]c(=O)c(c2)C#N)ccn(c1=O)CCCSc1sc(nn1)C
• Canonical SMILES: Cc1nnc(s1)SCCCn1ccc2c(c1=O)cc(c(=O)[nH]2)C#N
• InChI: InChI=1S/C15H13N5O2S2/c1-9-18-19-15(24-9)23-6-2-4-20-5-3-12-11(14(20)22)7-10(8-16)13(21)17-12/h3,5,7H,2,4,6H2,1H3,(H,17,21)
• InChIKey: HAMAKGGJKBUVOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 6-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-2,5-dioxo-1H-1,6-naphthyridine-3-carbonitrile
• 别名: 6-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 8.840576
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.011033496
• LogD (pH = 7.4): -0.02453194
• Log P: -0.010855422
• 摩尔折射率: 95.671 cm^3
• 极化性: 34.369026 Å^3
• 极化表面积: 98.98 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: 0.05
• LOG S: -3.44
• 极化表面积: 104.43 Å^2
• 可自由旋转的化学键: 5