2-amino-4-[3-(methylsulfanyl)phenyl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 425270
• 分子式: C16H16N4S
• 平均质量: 296.39004
• 单一同位素质量: 296.10956753
• SMILES: c1(c(c2c(nc1N)CCNC2)c1cc(SC)ccc1)C#N
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cccc(c1)SC)CNCC2
• InChI: InChI=1S/C16H16N4S/c1-21-11-4-2-3-10(7-11)15-12(8-17)16(18)20-14-5-6-19-9-13(14)15/h2-4,7,19H,5-6,9H2,1H3,(H2,18,20)
• InChIKey: QSUCWRODBSYHII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-[3-(methylsulfanyl)phenyl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-[3-(methylsulfanyl)phenyl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• 别名: 2-amino-4-[3-(methylthio)phenyl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.52002
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8258459
• LogD (pH = 7.4): 0.51050717
• Log P: 2.2807045
• 摩尔折射率: 88.5115 cm^3
• 极化性: 34.512997 Å^3
• 极化表面积: 74.73 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.5
• LOG S: -2.75
• 极化表面积: 74.73 Å^2
• 可自由旋转的化学键: 2