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

• ChemBase编号: 480275
• 分子式: C20H20N4OS
• 平均质量: 364.464
• 单一同位素质量: 364.13578228
• SMILES: c12c(c(c(nc1CCN(C(=O)C1CC1)C2)N)C#N)c1ccc(SC)cc1
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccc(cc1)SC)CN(CC2)C(=O)C1CC1
• InChI: InChI=1S/C20H20N4OS/c1-26-14-6-4-12(5-7-14)18-15(10-21)19(22)23-17-8-9-24(11-16(17)18)20(25)13-2-3-13/h4-7,13H,2-3,8-9,11H2,1H3,(H2,22,23)
• InChIKey: MSJURAWRYPJLBH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.258915
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6694942
• LogD (pH = 7.4): 2.670431
• Log P: 2.6704428
• 摩尔折射率: 105.4766 cm^3
• 极化性: 40.87852 Å^3
• 极化表面积: 83.01 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: 3.08
• LOG S: -4.75
• 极化表面积: 83.01 Å^2
• 可自由旋转的化学键: 3