2-cyclopropyl-5-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}-4-methylpyrimidine

• ChemBase编号: 687869
• 分子式: C20H23FN4O
• 平均质量: 354.4212232
• 单一同位素质量: 354.1855896
• SMILES: c1(C(=O)N2CCN(Cc3cc(F)ccc3)CC2)c(nc(nc1)C1CC1)C
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)C(=O)c1cnc(nc1C)C1CC1
• InChI: InChI=1S/C20H23FN4O/c1-14-18(12-22-19(23-14)16-5-6-16)20(26)25-9-7-24(8-10-25)13-15-3-2-4-17(21)11-15/h2-4,11-12,16H,5-10,13H2,1H3
• InChIKey: XNVWAOYZWVFLFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-5-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}-4-methylpyrimidine
• IUPAC传统名: 2-cyclopropyl-5-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}-4-methylpyrimidine
• 别名: 2-cyclopropyl-5-{[4-(3-fluorobenzyl)-1-piperazinyl]carbonyl}-4-methylpyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7817585
• LogD (pH = 7.4): 2.401728
• Log P: 2.4196475
• 摩尔折射率: 99.0883 cm^3
• 极化性: 37.122597 Å^3
• 极化表面积: 49.33 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: 4
• 质子供体: 0
• Log P: 1.04
• LOG S: -2.67
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4