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

• ChemBase编号: 350244
• 分子式: C11H16N4O2
• 平均质量: 236.27034
• 单一同位素质量: 236.12732577
• SMILES: c1(nc(nc(c1CCC(=O)O)C)N)N1CCC1
• Canonical SMILES: OC(=O)CCc1c(C)nc(nc1N1CCC1)N
• InChI: InChI=1S/C11H16N4O2/c1-7-8(3-4-9(16)17)10(14-11(12)13-7)15-5-2-6-15/h2-6H2,1H3,(H,16,17)(H2,12,13,14)
• InChIKey: YIVQOCXJPBZNQJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9926805
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.4485832
• LogD (pH = 7.4): -1.5721452
• Log P: -1.4580629
• 摩尔折射率: 65.5073 cm^3
• 极化性: 23.470678 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: 0.3
• LOG S: -1.62
• 极化表面积: 92.34 Å^2
• 可自由旋转的化学键: 4