7,8-dimethyl-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-2-(pyrimidin-5-yl)quinoline

• ChemBase编号: 524429
• 分子式: C23H22N6O2
• 平均质量: 414.45978
• 单一同位素质量: 414.18042397
• SMILES: c1(nc(no1)C)C1N(C(=O)c2c3c(nc(c2)c2cncnc2)c(c(cc3)C)C)CCC1
• Canonical SMILES: Cc1noc(n1)C1CCCN1C(=O)c1cc(nc2c1ccc(c2C)C)c1cncnc1
• InChI: InChI=1S/C23H22N6O2/c1-13-6-7-17-18(9-19(27-21(17)14(13)2)16-10-24-12-25-11-16)23(30)29-8-4-5-20(29)22-26-15(3)28-31-22/h6-7,9-12,20H,4-5,8H2,1-3H3
• InChIKey: DNZWUIFKZBFHCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7,8-dimethyl-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-2-(pyrimidin-5-yl)quinoline
• IUPAC传统名: 7,8-dimethyl-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-2-(pyrimidin-5-yl)quinoline
• 别名: 7,8-dimethyl-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): 3.180588
• LogD (pH = 7.4): 3.1806636
• Log P: 3.1806648
• 摩尔折射率: 116.8284 cm^3
• 极化性: 45.573112 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: 2.0
• LOG S: -3.93
• 极化表面积: 97.9 Å^2
• 可自由旋转的化学键: 3