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

• ChemBase编号: 723428
• 分子式: C22H24N6O
• 平均质量: 388.46556
• 单一同位素质量: 388.20115942
• SMILES: c1(nc(on1)CCc1nc2c([nH]1)cc(c(c2)C)C)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)CCc1[nH]c3c(n1)cc(c(c3)C)C)CCNC2
• InChI: InChI=1S/C22H24N6O/c1-12-8-17-18(9-13(12)2)26-19(25-17)4-5-20-27-22(28-29-20)21-14(3)24-11-15-10-23-7-6-16(15)21/h8-9,11,23H,4-7,10H2,1-3H3,(H,25,26)
• InChIKey: RPTZCYLWZNTJTB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.939913
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.79151803
• LogD (pH = 7.4): 1.7426602
• Log P: 3.3692338
• 摩尔折射率: 123.2593 cm^3
• 极化性: 43.790104 Å^3
• 极化表面积: 92.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.2
• LOG S: -2.89
• 极化表面积: 92.52 Å^2
• 可自由旋转的化学键: 4