3-{2-amino-4-[4-(2-methoxyphenyl)piperidin-1-yl]-6-methylpyrimidin-5-yl}propanoic acid

• ChemBase编号: 513145
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(nc(nc(c1CCC(=O)O)C)N)N1CCC(c2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1C1CCN(CC1)c1nc(N)nc(c1CCC(=O)O)C
• InChI: InChI=1S/C20H26N4O3/c1-13-15(7-8-18(25)26)19(23-20(21)22-13)24-11-9-14(10-12-24)16-5-3-4-6-17(16)27-2/h3-6,14H,7-12H2,1-2H3,(H,25,26)(H2,21,22,23)
• InChIKey: TYPBVIQJFZJWOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-amino-4-[4-(2-methoxyphenyl)piperidin-1-yl]-6-methylpyrimidin-5-yl}propanoic acid
• IUPAC传统名: 3-{2-amino-4-[4-(2-methoxyphenyl)piperidin-1-yl]-6-methylpyrimidin-5-yl}propanoic acid
• 别名: 3-{2-amino-4-[4-(2-methoxyphenyl)piperidin-1-yl]-6-methylpyrimidin-5-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 4.0516496
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.7788034
• LogD (pH = 7.4): 0.6542203
• Log P: 0.768576
• 摩尔折射率: 105.8597 cm^3
• 极化性: 39.14317 Å^3
• 极化表面积: 101.57 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: 5
• 质子供体: 2
• Log P: 2.81
• LOG S: -4.9
• 极化表面积: 101.57 Å^2
• 可自由旋转的化学键: 6