5-{[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]methyl}-2-(pyridin-2-yl)pyrimidine

• ChemBase编号: 376558
• 分子式: C21H24N6
• 平均质量: 360.45546
• 单一同位素质量: 360.2062448
• SMILES: N1(c2cc(nc(c2)C)C)CCN(Cc2cnc(nc2)c2ncccc2)CC1
• Canonical SMILES: Cc1cc(cc(n1)C)N1CCN(CC1)Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C21H24N6/c1-16-11-19(12-17(2)25-16)27-9-7-26(8-10-27)15-18-13-23-21(24-14-18)20-5-3-4-6-22-20/h3-6,11-14H,7-10,15H2,1-2H3
• InChIKey: UUDZTZBFARHFND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]methyl}-2-(pyridin-2-yl)pyrimidine
• IUPAC传统名: 5-{[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]methyl}-2-(pyridin-2-yl)pyrimidine
• 别名: 5-{[4-(2,6-dimethyl-4-pyridinyl)-1-piperazinyl]methyl}-2-(2-pyridinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.1652987
• LogD (pH = 7.4): 0.6301887
• Log P: 2.4746838
• 摩尔折射率: 117.7219 cm^3
• 极化性: 41.30591 Å^3
• 极化表面积: 58.04 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: 2.25
• LOG S: -2.74
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 4