5-{[4-(4-fluorophenyl)piperazin-1-yl]methyl}-N-(oxolan-2-ylmethyl)pyrimidin-2-amine

• ChemBase编号: 442149
• 分子式: C20H26FN5O
• 平均质量: 371.4517432
• 单一同位素质量: 371.2121387
• SMILES: N1(c2ccc(cc2)F)CCN(Cc2cnc(nc2)NCC2OCCC2)CC1
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)Cc1cnc(nc1)NCC1CCCO1
• InChI: InChI=1S/C20H26FN5O/c21-17-3-5-18(6-4-17)26-9-7-25(8-10-26)15-16-12-22-20(23-13-16)24-14-19-2-1-11-27-19/h3-6,12-13,19H,1-2,7-11,14-15H2,(H,22,23,24)
• InChIKey: VZMRFVTUHFQTKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[4-(4-fluorophenyl)piperazin-1-yl]methyl}-N-(oxolan-2-ylmethyl)pyrimidin-2-amine
• IUPAC传统名: 5-{[4-(4-fluorophenyl)piperazin-1-yl]methyl}-N-(oxolan-2-ylmethyl)pyrimidin-2-amine
• 别名: 5-{[4-(4-fluorophenyl)piperazin-1-yl]methyl}-N-(tetrahydrofuran-2-ylmethyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.629157
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0422412
• LogD (pH = 7.4): 2.3263128
• Log P: 2.4422271
• 摩尔折射率: 106.4245 cm^3
• 极化性: 39.2526 Å^3
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.39
• LOG S: -2.09
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 6