5-fluoro-2-[3-(1H-imidazol-2-yl)piperidin-1-yl]-4-(pyrrolidin-1-yl)pyrimidine

• ChemBase编号: 379337
• 分子式: C16H21FN6
• 平均质量: 316.3765432
• 单一同位素质量: 316.18117292
• SMILES: n1c(N2CC(c3ncc[nH]3)CCC2)ncc(c1N1CCCC1)F
• Canonical SMILES: Fc1cnc(nc1N1CCCC1)N1CCCC(C1)c1ncc[nH]1
• InChI: InChI=1S/C16H21FN6/c17-13-10-20-16(21-15(13)22-7-1-2-8-22)23-9-3-4-12(11-23)14-18-5-6-19-14/h5-6,10,12H,1-4,7-9,11H2,(H,18,19)
• InChIKey: FECNRNBHWXFWHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-2-[3-(1H-imidazol-2-yl)piperidin-1-yl]-4-(pyrrolidin-1-yl)pyrimidine
• IUPAC传统名: 5-fluoro-2-[3-(1H-imidazol-2-yl)piperidin-1-yl]-4-(pyrrolidin-1-yl)pyrimidine
• 别名: 5-fluoro-2-[3-(1H-imidazol-2-yl)-1-piperidinyl]-4-(1-pyrrolidinyl)pyrimidine

理论计算性质

JChem

• Acid pKa: 13.471775
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4277428
• LogD (pH = 7.4): 2.3622093
• Log P: 2.5177705
• 摩尔折射率: 88.6341 cm^3
• 极化性: 31.969093 Å^3
• 极化表面积: 60.94 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: 3
• 质子供体: 1
• Log P: 2.81
• LOG S: -3.91
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 3