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

• ChemBase编号: 339224
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: n1c(N2CCC(C(=O)O)(Oc3cc4c(cc3)cccc4)CC2)cc(nc1N)C
• Canonical SMILES: Cc1cc(nc(n1)N)N1CCC(CC1)(Oc1ccc2c(c1)cccc2)C(=O)O
• InChI: InChI=1S/C21H22N4O3/c1-14-12-18(24-20(22)23-14)25-10-8-21(9-11-25,19(26)27)28-17-7-6-15-4-2-3-5-16(15)13-17/h2-7,12-13H,8-11H2,1H3,(H,26,27)(H2,22,23,24)
• InChIKey: ZSJKFSOIYTZXNL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6512525
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.91892016
• LogD (pH = 7.4): 0.8304809
• Log P: 0.9135233
• 摩尔折射率: 107.2611 cm^3
• 极化性: 41.176296 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: 3.33
• LOG S: -4.41
• 极化表面积: 101.57 Å^2
• 可自由旋转的化学键: 4