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

• ChemBase编号: 668651
• 分子式: C21H24N6O2
• 平均质量: 392.45426
• 单一同位素质量: 392.19607404
• SMILES: c1(nc(on1)C(n1c(ncc1)C)C)c1c2c(CN(C(=O)C3CC3)CC2)cnc1C
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2c1noc(n1)C(n1ccnc1C)C)C)C1CC1
• InChI: InChI=1S/C21H24N6O2/c1-12-18(19-24-20(29-25-19)13(2)27-9-7-22-14(27)3)17-6-8-26(11-16(17)10-23-12)21(28)15-4-5-15/h7,9-10,13,15H,4-6,8,11H2,1-3H3
• InChIKey: GWVBSMMITUXUOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropanecarbonyl-6-methyl-5-{5-[1-(2-methyl-1H-imidazol-1-yl)ethyl]-1,2,4-oxadiazol-3-yl}-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 2-cyclopropanecarbonyl-6-methyl-5-{5-[1-(2-methylimidazol-1-yl)ethyl]-1,2,4-oxadiazol-3-yl}-3,4-dihydro-1H-2,7-naphthyridine
• 别名: 2-(cyclopropylcarbonyl)-6-methyl-5-{5-[1-(2-methyl-1H-imidazol-1-yl)ethyl]-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7028491
• LogD (pH = 7.4): 1.595842
• Log P: 1.8124653
• 摩尔折射率: 118.7682 cm^3
• 极化性: 41.017963 Å^3
• 极化表面积: 89.94 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: 0
• Log P: -0.57
• LOG S: -2.89
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 4