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

• ChemBase编号: 623953
• 分子式: C19H21FN4O2
• 平均质量: 356.3940432
• 单一同位素质量: 356.16485415
• SMILES: c1(C(=O)N2CCN(Cc3c(F)cccc3)CC2)c(nc(nc1)C1CC1)O
• Canonical SMILES: O=C(c1cnc(nc1O)C1CC1)N1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C19H21FN4O2/c20-16-4-2-1-3-14(16)12-23-7-9-24(10-8-23)19(26)15-11-21-17(13-5-6-13)22-18(15)25/h1-4,11,13H,5-10,12H2,(H,21,22,25)
• InChIKey: ZYMJSMFAJMLMFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-5-{4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl}pyrimidin-4-ol
• IUPAC传统名: 2-cyclopropyl-5-{4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl}pyrimidin-4-ol
• 别名: 2-cyclopropyl-5-{[4-(2-fluorobenzyl)piperazin-1-yl]carbonyl}pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.889645
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7633233
• LogD (pH = 7.4): 3.2057202
• Log P: 3.2158442
• 摩尔折射率: 96.7912 cm^3
• 极化性: 36.001396 Å^3
• 极化表面积: 69.56 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: 1
• Log P: 0.53
• LOG S: -2.25
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4