5-fluoro-2-(4-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperazin-1-yl)pyrimidine

• ChemBase编号: 505279
• 分子式: C18H24FN5S
• 平均质量: 361.4800632
• 单一同位素质量: 361.17364501
• SMILES: c1(N2CCN(Cc3scc(c3)CN3CCCC3)CC2)ncc(cn1)F
• Canonical SMILES: Fc1cnc(nc1)N1CCN(CC1)Cc1scc(c1)CN1CCCC1
• InChI: InChI=1S/C18H24FN5S/c19-16-10-20-18(21-11-16)24-7-5-23(6-8-24)13-17-9-15(14-25-17)12-22-3-1-2-4-22/h9-11,14H,1-8,12-13H2
• InChIKey: GBXGWUULLPRDFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-2-(4-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperazin-1-yl)pyrimidine
• IUPAC传统名: 5-fluoro-2-(4-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperazin-1-yl)pyrimidine
• 别名: 5-fluoro-2-(4-{[4-(pyrrolidin-1-ylmethyl)-2-thienyl]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): -1.5866084
• LogD (pH = 7.4): 1.2960753
• Log P: 2.8109355
• 摩尔折射率: 100.9496 cm^3
• 极化性: 37.6088 Å^3
• 极化表面积: 35.5 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: 4
• 质子供体: 0
• Log P: 1.89
• LOG S: -2.44
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 5