6-methyl-5-(5-{1-[2-(propan-2-yl)-1H-imidazol-1-yl]ethyl}-1,2,4-oxadiazol-3-yl)-1,2,3,4-tetrahydro-2,7-naphthyridine

• ChemBase编号: 520451
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c1(nc(on1)C(n1c(ncc1)C(C)C)C)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)C(n1ccnc1C(C)C)C)CCNC2
• InChI: InChI=1S/C19H24N6O/c1-11(2)18-21-7-8-25(18)13(4)19-23-17(24-26-19)16-12(3)22-10-14-9-20-6-5-15(14)16/h7-8,10-11,13,20H,5-6,9H2,1-4H3
• InChIKey: YTWVLKOYRWUBNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-(5-{1-[2-(propan-2-yl)-1H-imidazol-1-yl]ethyl}-1,2,4-oxadiazol-3-yl)-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 4-{5-[1-(2-isopropylimidazol-1-yl)ethyl]-1,2,4-oxadiazol-3-yl}-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridine
• 别名: 5-{5-[1-(2-isopropyl-1H-imidazol-1-yl)ethyl]-1,2,4-oxadiazol-3-yl}-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine

理论计算性质

Provided by Chembridge

• Log P: 0.96
• LOG S: -1.58
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 1

JChem

• 摩尔折射率: 111.0045 cm^3
• 极化性: 38.281902 Å^3
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5713564
• LogD (pH = 7.4): 0.87859184
• Log P: 2.561867