6-methyl-5-{5-[2-(morpholin-4-yl)pyridin-3-yl]-1,2,4-oxadiazol-3-yl}-1,2,3,4-tetrahydro-2,7-naphthyridine

• ChemBase编号: 458873
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: c1(nc(c2c(N3CCOCC3)nccc2)on1)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)c1cccnc1N1CCOCC1)CCNC2
• InChI: InChI=1S/C20H22N6O2/c1-13-17(15-4-6-21-11-14(15)12-23-13)18-24-20(28-25-18)16-3-2-5-22-19(16)26-7-9-27-10-8-26/h2-3,5,12,21H,4,6-11H2,1H3
• InChIKey: IKECCCBLRIEDOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-{5-[2-(morpholin-4-yl)pyridin-3-yl]-1,2,4-oxadiazol-3-yl}-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 3-methyl-4-{5-[2-(morpholin-4-yl)pyridin-3-yl]-1,2,4-oxadiazol-3-yl}-5,6,7,8-tetrahydro-2,7-naphthyridine
• 别名: 6-methyl-5-{5-[2-(4-morpholinyl)-3-pyridinyl]-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: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.2049899
• LogD (pH = 7.4): 0.47783047
• Log P: 2.0256126
• 摩尔折射率: 127.8387 cm^3
• 极化性: 40.682438 Å^3
• 极化表面积: 89.2 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: 0.94
• LOG S: -1.75
• 极化表面积: 89.2 Å^2
• 可自由旋转的化学键: 3