6-methyl-2-[(2R)-oxolane-2-carbonyl]-5-[5-(pyridin-4-yl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydro-2,7-naphthyridine

• ChemBase编号: 359217
• 分子式: C21H21N5O3
• 平均质量: 391.42314
• 单一同位素质量: 391.16443956
• SMILES: c1(nc(on1)c1ccncc1)c1c2c(CN(C(=O)[C@@H]3OCCC3)CC2)cnc1C
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2c1noc(n1)c1ccncc1)C)[C@H]1CCCO1
• InChI: InChI=1S/C21H21N5O3/c1-13-18(19-24-20(29-25-19)14-4-7-22-8-5-14)16-6-9-26(12-15(16)11-23-13)21(27)17-3-2-10-28-17/h4-5,7-8,11,17H,2-3,6,9-10,12H2,1H3/t17-/m1/s1
• InChIKey: DHSSKDIEVZXBBY-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-[(2R)-oxolane-2-carbonyl]-5-[5-(pyridin-4-yl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 6-methyl-2-[(2R)-oxolane-2-carbonyl]-5-[5-(pyridin-4-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-2,7-naphthyridine
• 别名: 6-methyl-5-[5-(4-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-[(2R)-tetrahydro-2-furanylcarbonyl]-1,2,3,4-tetrahydro-2,7-naphthyridine

理论计算性质

JChem

• Acid pKa: 19.905468
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.5070715
• LogD (pH = 7.4): 1.5303674
• Log P: 1.5306729
• 摩尔折射率: 127.3277 cm^3
• 极化性: 41.153194 Å^3
• 极化表面积: 94.24 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: 0.48
• LOG S: -2.46
• 极化表面积: 94.24 Å^2
• 可自由旋转的化学键: 3