8-methyl-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-2-(pyrimidin-5-yl)quinoline

• ChemBase编号: 711284
• 分子式: C22H20N6O2
• 平均质量: 400.4332
• 单一同位素质量: 400.16477391
• SMILES: c1(nc(no1)C)C1N(C(=O)c2c3c(nc(c2)c2cncnc2)c(ccc3)C)CCC1
• Canonical SMILES: Cc1noc(n1)C1CCCN1C(=O)c1cc(nc2c1cccc2C)c1cncnc1
• InChI: InChI=1S/C22H20N6O2/c1-13-5-3-6-16-17(9-18(26-20(13)16)15-10-23-12-24-11-15)22(29)28-8-4-7-19(28)21-25-14(2)27-30-21/h3,5-6,9-12,19H,4,7-8H2,1-2H3
• InChIKey: BLZGHYUSMFHVHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-2-(pyrimidin-5-yl)quinoline
• IUPAC传统名: 8-methyl-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-2-(pyrimidin-5-yl)quinoline
• 别名: 8-methyl-4-{[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]carbonyl}-2-pyrimidin-5-ylquinoline

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.6808207
• LogD (pH = 7.4): 2.6808574
• Log P: 2.6808577
• 摩尔折射率: 111.7872 cm^3
• 极化性: 43.80993 Å^3
• 极化表面积: 97.9 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: 1.55
• LOG S: -3.45
• 极化表面积: 97.9 Å^2
• 可自由旋转的化学键: 3