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

• ChemBase编号: 594708
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c1(nc(on1)CC1CCOCC1)c1c2c(CN(C(=O)CN)CC2)cnc1C
• Canonical SMILES: NCC(=O)N1CCc2c(C1)cnc(c2c1noc(n1)CC1CCOCC1)C
• InChI: InChI=1S/C19H25N5O3/c1-12-18(15-2-5-24(17(25)9-20)11-14(15)10-21-12)19-22-16(27-23-19)8-13-3-6-26-7-4-13/h10,13H,2-9,11,20H2,1H3
• InChIKey: DCLCSWVJJUYVHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-1-{6-methyl-5-[5-(oxan-4-ylmethyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydro-2,7-naphthyridin-2-yl}ethan-1-one
• IUPAC传统名: 2-amino-1-{6-methyl-5-[5-(oxan-4-ylmethyl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl}ethanone
• 别名: 2-[6-methyl-5-[5-(tetrahydro-2H-pyran-4-ylmethyl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2,7-naphthyridin-2(1H)-yl]-2-oxoethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.3679676
• LogD (pH = 7.4): -0.6174219
• Log P: 0.18715237
• 摩尔折射率: 111.7695 cm^3
• 极化性: 38.75606 Å^3
• 极化表面积: 107.37 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: 7
• 质子供体: 1
• Log P: -0.83
• LOG S: -2.5
• 极化表面积: 107.37 Å^2
• 可自由旋转的化学键: 4