5-fluoro-4-(pyrrolidin-1-yl)-2-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}pyrimidine

• ChemBase编号: 606726
• 分子式: C16H23FN8
• 平均质量: 346.4058232
• 单一同位素质量: 346.202971
• SMILES: n1c(N2CCN(CCn3ncnc3)CC2)ncc(c1N1CCCC1)F
• Canonical SMILES: Fc1cnc(nc1N1CCCC1)N1CCN(CC1)CCn1cncn1
• InChI: InChI=1S/C16H23FN8/c17-14-11-19-16(21-15(14)23-3-1-2-4-23)24-8-5-22(6-9-24)7-10-25-13-18-12-20-25/h11-13H,1-10H2
• InChIKey: TYMXRPZDVHXSBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-4-(pyrrolidin-1-yl)-2-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}pyrimidine
• IUPAC传统名: 5-fluoro-4-(pyrrolidin-1-yl)-2-{4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}pyrimidine
• 别名: 5-fluoro-4-(1-pyrrolidinyl)-2-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]-1-piperazinyl}pyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.009155547
• LogD (pH = 7.4): 1.3465146
• Log P: 1.477747
• 摩尔折射率: 107.813 cm^3
• 极化性: 34.477577 Å^3
• 极化表面积: 66.21 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.98
• LOG S: -2.41
• 极化表面积: 66.21 Å^2
• 可自由旋转的化学键: 5