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

• ChemBase编号: 859559
• 分子式: C21H25N7O
• 平均质量: 391.4695
• 单一同位素质量: 391.21205846
• SMILES: c1(nc(on1)C1CCN(CC1)C)c1c2c(CN(c3nccnc3)CC2)cnc1C
• Canonical SMILES: CN1CCC(CC1)c1onc(n1)c1c(C)ncc2c1CCN(C2)c1cnccn1
• InChI: InChI=1S/C21H25N7O/c1-14-19(20-25-21(29-26-20)15-3-8-27(2)9-4-15)17-5-10-28(13-16(17)11-24-14)18-12-22-6-7-23-18/h6-7,11-12,15H,3-5,8-10,13H2,1-2H3
• InChIKey: QUMMQRSHQFHKEE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.053824
• LogD (pH = 7.4): 0.8694204
• Log P: 1.8670986
• 摩尔折射率: 123.0373 cm^3
• 极化性: 42.01207 Å^3
• 极化表面积: 84.07 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: 0
• Log P: 1.31
• LOG S: -2.17
• 极化表面积: 84.07 Å^2
• 可自由旋转的化学键: 3