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

• ChemBase编号: 761917
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: c1(nc(on1)C(OC)CC)c1c2c(CN(C(=O)CN)CC2)cnc1C
• Canonical SMILES: CCC(c1onc(n1)c1c(C)ncc2c1CCN(C2)C(=O)CN)OC
• InChI: InChI=1S/C17H23N5O3/c1-4-13(24-3)17-20-16(21-25-17)15-10(2)19-8-11-9-22(14(23)7-18)6-5-12(11)15/h8,13H,4-7,9,18H2,1-3H3
• InChIKey: YKEMPSBHYXVFFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-1-{5-[5-(1-methoxypropyl)-1,2,4-oxadiazol-3-yl]-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridin-2-yl}ethan-1-one
• IUPAC传统名: 2-amino-1-{5-[5-(1-methoxypropyl)-1,2,4-oxadiazol-3-yl]-6-methyl-3,4-dihydro-1H-2,7-naphthyridin-2-yl}ethanone
• 别名: 2-[5-[5-(1-methoxypropyl)-1,2,4-oxadiazol-3-yl]-6-methyl-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): -2.0754588
• LogD (pH = 7.4): -0.32504562
• Log P: 0.47952688
• 摩尔折射率: 103.915 cm^3
• 极化性: 35.880455 Å^3
• 极化表面积: 107.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.74
• LOG S: -2.4
• 极化表面积: 107.37 Å^2
• 可自由旋转的化学键: 5