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

• ChemBase编号: 838885
• 分子式: C18H20N4S
• 平均质量: 324.4432
• 单一同位素质量: 324.14086766
• SMILES: c12c(c(c(nc1CCN(C2)CC)N)C#N)c1ccc(SC)cc1
• Canonical SMILES: CCN1CCc2c(C1)c(c1ccc(cc1)SC)c(c(n2)N)C#N
• InChI: InChI=1S/C18H20N4S/c1-3-22-9-8-16-15(11-22)17(14(10-19)18(20)21-16)12-4-6-13(23-2)7-5-12/h4-7H,3,8-9,11H2,1-2H3,(H2,20,21)
• InChIKey: XAYPUOKDHIGCRN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.525187
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.20567693
• LogD (pH = 7.4): 1.9680362
• Log P: 3.0205603
• 摩尔折射率: 98.5548 cm^3
• 极化性: 38.204693 Å^3
• 极化表面积: 65.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.7
• LOG S: -3.98
• 极化表面积: 65.94 Å^2
• 可自由旋转的化学键: 3