1-[6-methyl-5-(5-{[methyl(propan-2-yl)amino]methyl}-1,2,4-oxadiazol-3-yl)-1,2,3,4-tetrahydro-2,7-naphthyridin-2-yl]-2-(methylsulfanyl)ethan-1-one

• ChemBase编号: 520618
• 分子式: C19H27N5O2S
• 平均质量: 389.51498
• 单一同位素质量: 389.18854613
• SMILES: c1(nc(on1)CN(C(C)C)C)c1c2c(CN(C(=O)CSC)CC2)cnc1C
• Canonical SMILES: CSCC(=O)N1CCc2c(C1)cnc(c2c1noc(n1)CN(C(C)C)C)C
• InChI: InChI=1S/C19H27N5O2S/c1-12(2)23(4)10-16-21-19(22-26-16)18-13(3)20-8-14-9-24(7-6-15(14)18)17(25)11-27-5/h8,12H,6-7,9-11H2,1-5H3
• InChIKey: TXIIJPGGEVNIFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-methyl-5-(5-{[methyl(propan-2-yl)amino]methyl}-1,2,4-oxadiazol-3-yl)-1,2,3,4-tetrahydro-2,7-naphthyridin-2-yl]-2-(methylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[5-(5-{[isopropyl(methyl)amino]methyl}-1,2,4-oxadiazol-3-yl)-6-methyl-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-2-(methylsulfanyl)ethanone
• 别名: N-methyl-N-[(3-{3-methyl-7-[(methylthio)acetyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}-1,2,4-oxadiazol-5-yl)methyl]-2-propanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.37218803
• LogD (pH = 7.4): 1.3506287
• Log P: 1.803252
• 摩尔折射率: 120.1606 cm^3
• 极化性: 41.911404 Å^3
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.58
• LOG S: -2.54
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 6