2-(4-{[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]methyl}piperazin-1-yl)-5-fluoropyrimidine

• ChemBase编号: 666071
• 分子式: C17H21FN8
• 平均质量: 356.4006432
• 单一同位素质量: 356.18732093
• SMILES: n1(n2cnnc2)c(cc(c1C)CN1CCN(c2ncc(cn2)F)CC1)C
• Canonical SMILES: Fc1cnc(nc1)N1CCN(CC1)Cc1cc(n(c1C)n1cnnc1)C
• InChI: InChI=1S/C17H21FN8/c1-13-7-15(14(2)26(13)25-11-21-22-12-25)10-23-3-5-24(6-4-23)17-19-8-16(18)9-20-17/h7-9,11-12H,3-6,10H2,1-2H3
• InChIKey: AECKXXTYLYEYGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]methyl}piperazin-1-yl)-5-fluoropyrimidine
• IUPAC传统名: 2-(4-{[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]methyl}piperazin-1-yl)-5-fluoropyrimidine
• 别名: 2-(4-{[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]methyl}piperazin-1-yl)-5-fluoropyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.7124091
• LogD (pH = 7.4): -0.20097211
• Log P: 0.026783185
• 摩尔折射率: 103.4846 cm^3
• 极化性: 35.736885 Å^3
• 极化表面积: 67.9 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: 0.65
• LOG S: -1.35
• 极化表面积: 67.9 Å^2
• 可自由旋转的化学键: 4