5-fluoro-2-(4-{[1-(4-methylpyridin-2-yl)-1H-pyrrol-2-yl]methyl}piperazin-1-yl)pyrimidine

• ChemBase编号: 524831
• 分子式: C19H21FN6
• 平均质量: 352.4086432
• 单一同位素质量: 352.18117292
• SMILES: n1(c(CN2CCN(c3ncc(cn3)F)CC2)ccc1)c1nccc(c1)C
• Canonical SMILES: Fc1cnc(nc1)N1CCN(CC1)Cc1cccn1c1nccc(c1)C
• InChI: InChI=1S/C19H21FN6/c1-15-4-5-21-18(11-15)26-6-2-3-17(26)14-24-7-9-25(10-8-24)19-22-12-16(20)13-23-19/h2-6,11-13H,7-10,14H2,1H3
• InChIKey: DZHKYQJCHBYZAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-2-(4-{[1-(4-methylpyridin-2-yl)-1H-pyrrol-2-yl]methyl}piperazin-1-yl)pyrimidine
• IUPAC传统名: 5-fluoro-2-(4-{[1-(4-methylpyridin-2-yl)pyrrol-2-yl]methyl}piperazin-1-yl)pyrimidine
• 别名: 5-fluoro-2-(4-{[1-(4-methylpyridin-2-yl)-1H-pyrrol-2-yl]methyl}piperazin-1-yl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8249859
• LogD (pH = 7.4): 3.1852942
• Log P: 3.3225863
• 摩尔折射率: 110.8037 cm^3
• 极化性: 37.112976 Å^3
• 极化表面积: 50.08 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: 2.02
• LOG S: -2.48
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4