3-[2-amino-4-(azocan-1-yl)-6-methylpyrimidin-5-yl]propanoic acid

• ChemBase编号: 788954
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: c1(nc(nc(c1CCC(=O)O)C)N)N1CCCCCCC1
• Canonical SMILES: OC(=O)CCc1c(C)nc(nc1N1CCCCCCC1)N
• InChI: InChI=1S/C15H24N4O2/c1-11-12(7-8-13(20)21)14(18-15(16)17-11)19-9-5-3-2-4-6-10-19/h2-10H2,1H3,(H,20,21)(H2,16,17,18)
• InChIKey: IKWKNKFCYJHSGG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.183227
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.41105163
• LogD (pH = 7.4): 0.28355652
• Log P: 0.39884773
• 摩尔折射率: 83.9549 cm^3
• 极化性: 30.797817 Å^3
• 极化表面积: 92.34 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: 4
• 质子供体: 2
• Log P: 2.56
• LOG S: -3.71
• 极化表面积: 92.34 Å^2
• 可自由旋转的化学键: 4