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

• ChemBase编号: 792650
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c1(nc(c2c[nH]nc2)on1)c1c2c(CN(CC2)C2CCOCC2)cnc1C
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)c1c[nH]nc1)CCN(C2)C1CCOCC1
• InChI: InChI=1S/C19H22N6O2/c1-12-17(18-23-19(27-24-18)13-9-21-22-10-13)16-2-5-25(11-14(16)8-20-12)15-3-6-26-7-4-15/h8-10,15H,2-7,11H2,1H3,(H,21,22)
• InChIKey: KXSPLHPRRPGCSA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.168206
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2101061
• LogD (pH = 7.4): 0.5760764
• Log P: 1.0644763
• 摩尔折射率: 123.6366 cm^3
• 极化性: 39.104836 Å^3
• 极化表面积: 92.96 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: 0.44
• LOG S: -1.23
• 极化表面积: 92.96 Å^2
• 可自由旋转的化学键: 3