2-(naphthalen-2-yl)-5-{[2-(pyridin-2-yl)pyrrolidin-1-yl]methyl}pyrimidine

• ChemBase编号: 594635
• 分子式: C24H22N4
• 平均质量: 366.45828
• 单一同位素质量: 366.18444672
• SMILES: N1(C(c2ncccc2)CCC1)Cc1cnc(nc1)c1cc2c(cc1)cccc2
• Canonical SMILES: c1ccc(nc1)C1CCCN1Cc1cnc(nc1)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C24H22N4/c1-2-7-20-14-21(11-10-19(20)6-1)24-26-15-18(16-27-24)17-28-13-5-9-23(28)22-8-3-4-12-25-22/h1-4,6-8,10-12,14-16,23H,5,9,13,17H2
• InChIKey: SQKRJVUDQLUKOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(naphthalen-2-yl)-5-{[2-(pyridin-2-yl)pyrrolidin-1-yl]methyl}pyrimidine
• IUPAC传统名: 2-(naphthalen-2-yl)-5-{[2-(pyridin-2-yl)pyrrolidin-1-yl]methyl}pyrimidine
• 别名: 2-(2-naphthyl)-5-[(2-pyridin-2-ylpyrrolidin-1-yl)methyl]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.812764
• LogD (pH = 7.4): 4.3131113
• Log P: 4.531883
• 摩尔折射率: 122.3461 cm^3
• 极化性: 45.159973 Å^3
• 极化表面积: 41.91 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: 4
• 质子供体: 0
• Log P: 3.69
• LOG S: -2.71
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 4