5-(5-{5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl}-1,2,4-oxadiazol-3-yl)-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine

• ChemBase编号: 599212
• 分子式: C18H18N8O
• 平均质量: 362.38852
• 单一同位素质量: 362.16035724
• SMILES: n12c(c3nc(c4c5c(cnc4C)CNCC5)no3)nnc1nc(cc2C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)nnc2c1onc(n1)c1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C18H18N8O/c1-9-6-10(2)26-16(23-24-18(26)21-9)17-22-15(25-27-17)14-11(3)20-8-12-7-19-5-4-13(12)14/h6,8,19H,4-5,7H2,1-3H3
• InChIKey: ZSWNOLHCVHEJON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(5-{5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl}-1,2,4-oxadiazol-3-yl)-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 4-(5-{5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl}-1,2,4-oxadiazol-3-yl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridine
• 别名: 5-[5-(5,7-dimethyl[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)-1,2,4-oxadiazol-3-yl]-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.6361685
• LogD (pH = 7.4): -1.075384
• Log P: 0.46968198
• 摩尔折射率: 134.8334 cm^3
• 极化性: 37.20682 Å^3
• 极化表面积: 106.92 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 0.08
• LOG S: -2.22
• 极化表面积: 106.92 Å^2
• 可自由旋转的化学键: 2