2-(cyclopentylmethyl)-6-methyl-5-[5-(pyrazin-2-yl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydro-2,7-naphthyridine

• ChemBase编号: 766488
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: c1(nc(on1)c1nccnc1)c1c2c(CN(CC2)CC2CCCC2)cnc1C
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)c1cnccn1)CCN(C2)CC1CCCC1
• InChI: InChI=1S/C21H24N6O/c1-14-19(20-25-21(28-26-20)18-11-22-7-8-23-18)17-6-9-27(13-16(17)10-24-14)12-15-4-2-3-5-15/h7-8,10-11,15H,2-6,9,12-13H2,1H3
• InChIKey: UNNLVQMPJCKBKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopentylmethyl)-6-methyl-5-[5-(pyrazin-2-yl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 2-(cyclopentylmethyl)-6-methyl-5-[5-(pyrazin-2-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-2,7-naphthyridine
• 别名: 2-(cyclopentylmethyl)-6-methyl-5-(5-pyrazin-2-yl-1,2,4-oxadiazol-3-yl)-1,2,3,4-tetrahydro-2,7-naphthyridine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.23246376
• LogD (pH = 7.4): 1.5622156
• Log P: 2.6446643
• 摩尔折射率: 127.9319 cm^3
• 极化性: 41.65455 Å^3
• 极化表面积: 80.83 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: 0
• Log P: 2.51
• LOG S: -3.08
• 极化表面积: 80.83 Å^2
• 可自由旋转的化学键: 4