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

• ChemBase编号: 601575
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: c1(nc(on1)C(C)C)c1c2c(CN(C(=O)CN(C)C)CC2)cnc1C
• Canonical SMILES: CN(CC(=O)N1CCc2c(C1)cnc(c2c1noc(n1)C(C)C)C)C
• InChI: InChI=1S/C18H25N5O2/c1-11(2)18-20-17(21-25-18)16-12(3)19-8-13-9-23(7-6-14(13)16)15(24)10-22(4)5/h8,11H,6-7,9-10H2,1-5H3
• InChIKey: DPIVYTMBGMKJEJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.34017876
• LogD (pH = 7.4): 1.3233418
• Log P: 1.67688
• 摩尔折射率: 107.7144 cm^3
• 极化性: 36.929092 Å^3
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.79
• LOG S: -2.38
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 4