1-(2-amino-6-methylpyrimidin-4-yl)-4-(3-phenylpropyl)piperidine-4-carboxylic acid

• ChemBase编号: 491277
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: n1c(N2CCC(C(=O)O)(CC2)CCCc2ccccc2)cc(nc1N)C
• Canonical SMILES: Cc1cc(nc(n1)N)N1CCC(CC1)(CCCc1ccccc1)C(=O)O
• InChI: InChI=1S/C20H26N4O2/c1-15-14-17(23-19(21)22-15)24-12-10-20(11-13-24,18(25)26)9-5-8-16-6-3-2-4-7-16/h2-4,6-7,14H,5,8-13H2,1H3,(H,25,26)(H2,21,22,23)
• InChIKey: YZMFKEOWMFEMBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-amino-6-methylpyrimidin-4-yl)-4-(3-phenylpropyl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(2-amino-6-methylpyrimidin-4-yl)-4-(3-phenylpropyl)piperidine-4-carboxylic acid
• 别名: 1-(2-amino-6-methylpyrimidin-4-yl)-4-(3-phenylpropyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.2965965
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.6887604
• LogD (pH = 7.4): 1.5884455
• Log P: 1.6752725
• 摩尔折射率: 103.4832 cm^3
• 极化性: 38.45439 Å^3
• 极化表面积: 92.34 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: 2
• Log P: 3.62
• LOG S: -4.48
• 极化表面积: 92.34 Å^2
• 可自由旋转的化学键: 6