5-fluoro-2-{[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methyl}-3-methyl-1H-indole

• ChemBase编号: 743281
• 分子式: C18H19F2N5
• 平均质量: 343.3737664
• 单一同位素质量: 343.16085207
• SMILES: c1([nH]c2c(c1C)cc(cc2)F)CN1CCN(c2ncc(cn2)F)CC1
• Canonical SMILES: Fc1cnc(nc1)N1CCN(CC1)Cc1[nH]c2c(c1C)cc(cc2)F
• InChI: InChI=1S/C18H19F2N5/c1-12-15-8-13(19)2-3-16(15)23-17(12)11-24-4-6-25(7-5-24)18-21-9-14(20)10-22-18/h2-3,8-10,23H,4-7,11H2,1H3
• InChIKey: TUKZFLFIXQTARX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-2-{[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methyl}-3-methyl-1H-indole
• IUPAC传统名: 5-fluoro-2-{[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methyl}-3-methyl-1H-indole
• 别名: 5-fluoro-2-{[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methyl}-3-methyl-1H-indole

理论计算性质

JChem

• Acid pKa: 16.810812
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6267341
• LogD (pH = 7.4): 3.0515685
• Log P: 3.2257464
• 摩尔折射率: 94.1976 cm^3
• 极化性: 35.559963 Å^3
• 极化表面积: 48.05 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: 2.53
• LOG S: -2.85
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 3