8-methyl-5-{4-[1-(pyrimidin-5-ylmethyl)pyrrolidin-3-yl]pyridin-2-yl}quinoline

• ChemBase编号: 778984
• 分子式: C24H23N5
• 平均质量: 381.47292
• 单一同位素质量: 381.19534576
• SMILES: c1(c2c(nccc2)c(cc1)C)c1cc(C2CN(Cc3cncnc3)CC2)ccn1
• Canonical SMILES: Cc1ccc(c2c1nccc2)c1nccc(c1)C1CCN(C1)Cc1cncnc1
• InChI: InChI=1S/C24H23N5/c1-17-4-5-21(22-3-2-8-28-24(17)22)23-11-19(6-9-27-23)20-7-10-29(15-20)14-18-12-25-16-26-13-18/h2-6,8-9,11-13,16,20H,7,10,14-15H2,1H3
• InChIKey: PYFMAMAHMOIXIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-5-{4-[1-(pyrimidin-5-ylmethyl)pyrrolidin-3-yl]pyridin-2-yl}quinoline
• IUPAC传统名: 8-methyl-5-{4-[1-(pyrimidin-5-ylmethyl)pyrrolidin-3-yl]pyridin-2-yl}quinoline
• 别名: 8-methyl-5-{4-[1-(pyrimidin-5-ylmethyl)pyrrolidin-3-yl]pyridin-2-yl}quinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.42206696
• LogD (pH = 7.4): 2.2113428
• Log P: 3.3821857
• 摩尔折射率: 114.9424 cm^3
• 极化性: 46.616196 Å^3
• 极化表面积: 54.8 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: 5
• 质子供体: 0
• Log P: 2.7
• LOG S: -3.28
• 极化表面积: 54.8 Å^2
• 可自由旋转的化学键: 4