1-(2-amino-6-methylpyrimidin-4-yl)-4-(2-fluorophenoxy)piperidine-4-carboxylic acid

• ChemBase编号: 775478
• 分子式: C17H19FN4O3
• 平均质量: 346.3561632
• 单一同位素质量: 346.14411871
• SMILES: n1c(N2CCC(C(=O)O)(Oc3c(F)cccc3)CC2)cc(nc1N)C
• Canonical SMILES: Cc1cc(nc(n1)N)N1CCC(CC1)(Oc1ccccc1F)C(=O)O
• InChI: InChI=1S/C17H19FN4O3/c1-11-10-14(21-16(19)20-11)22-8-6-17(7-9-22,15(23)24)25-13-5-3-2-4-12(13)18/h2-5,10H,6-9H2,1H3,(H,23,24)(H2,19,20,21)
• InChIKey: PTMAQQLVKOKVEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-amino-6-methylpyrimidin-4-yl)-4-(2-fluorophenoxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(2-amino-6-methylpyrimidin-4-yl)-4-(2-fluorophenoxy)piperidine-4-carboxylic acid
• 别名: 1-(2-amino-6-methylpyrimidin-4-yl)-4-(2-fluorophenoxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4394288
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.06957222
• LogD (pH = 7.4): -0.017311871
• Log P: 0.06523577
• 摩尔折射率: 91.0273 cm^3
• 极化性: 33.44951 Å^3
• 极化表面积: 101.57 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: 2
• Log P: 2.1
• LOG S: -3.12
• 极化表面积: 101.57 Å^2
• 可自由旋转的化学键: 4