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

• ChemBase编号: 649667
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: c1(nc(on1)c1cnc(cc1)C)c1c2c(CN(C(=O)CN)CC2)cnc1C
• Canonical SMILES: NCC(=O)N1CCc2c(C1)cnc(c2c1noc(n1)c1ccc(nc1)C)C
• InChI: InChI=1S/C19H20N6O2/c1-11-3-4-13(8-21-11)19-23-18(24-27-19)17-12(2)22-9-14-10-25(16(26)7-20)6-5-15(14)17/h3-4,8-9H,5-7,10,20H2,1-2H3
• InChIKey: FKVFSFOBOLUYQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-1-{6-methyl-5-[5-(6-methylpyridin-3-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-amino-1-{6-methyl-5-[5-(6-methylpyridin-3-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl}ethanone
• 别名: 2-[6-methyl-5-[5-(6-methyl-3-pyridinyl)-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): -2.080217
• LogD (pH = 7.4): -0.30323052
• Log P: 0.5016922
• 摩尔折射率: 121.5392 cm^3
• 极化性: 38.947475 Å^3
• 极化表面积: 111.03 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: 7
• 质子供体: 1
• Log P: -0.18
• LOG S: -3.01
• 极化表面积: 111.03 Å^2
• 可自由旋转的化学键: 3