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

• ChemBase编号: 588139
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: c1(nc(c2c(ncnc2)CCC)on1)c1c2c(cnc1C)CNCC2
• Canonical SMILES: CCCc1ncncc1c1onc(n1)c1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C18H20N6O/c1-3-4-15-14(9-20-10-22-15)18-23-17(24-25-18)16-11(2)21-8-12-7-19-6-5-13(12)16/h8-10,19H,3-7H2,1-2H3
• InChIKey: ZWPMXAOXHJCJDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-[5-(4-propylpyrimidin-5-yl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 3-methyl-4-[5-(4-propylpyrimidin-5-yl)-1,2,4-oxadiazol-3-yl]-5,6,7,8-tetrahydro-2,7-naphthyridine
• 别名: 6-methyl-5-[5-(4-propylpyrimidin-5-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: 1
• LogD (pH = 5.5): -1.126894
• LogD (pH = 7.4): 0.43346882
• Log P: 1.9794016
• 摩尔折射率: 116.6627 cm^3
• 极化性: 36.773296 Å^3
• 极化表面积: 89.62 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: 2.23
• LOG S: -2.55
• 极化表面积: 89.62 Å^2
• 可自由旋转的化学键: 4