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

• ChemBase编号: 498483
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: n1c(N2CCC(C(=O)O)(Oc3c(OC)cccc3)CC2)cc(nc1N)C
• Canonical SMILES: COc1ccccc1OC1(CCN(CC1)c1cc(C)nc(n1)N)C(=O)O
• InChI: InChI=1S/C18H22N4O4/c1-12-11-15(21-17(19)20-12)22-9-7-18(8-10-22,16(23)24)26-14-6-4-3-5-13(14)25-2/h3-6,11H,7-10H2,1-2H3,(H,23,24)(H2,19,20,21)
• InChIKey: LGCIPPULOVBPEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.366662
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -0.23143904
• LogD (pH = 7.4): -0.31793526
• Log P: -0.23551024
• 摩尔折射率: 97.2741 cm^3
• 极化性: 36.25695 Å^3
• 极化表面积: 110.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.92
• LOG S: -3.06
• 极化表面积: 110.8 Å^2
• 可自由旋转的化学键: 5