3-[2-amino-4-({1-azabicyclo[2.2.2]octan-3-yl}amino)-6-methylpyrimidin-5-yl]propanoic acid

• ChemBase编号: 759134
• 分子式: C15H23N5O2
• 平均质量: 305.37542
• 单一同位素质量: 305.185175
• SMILES: c1(nc(nc(c1CCC(=O)O)C)N)NC1CN2CCC1CC2
• Canonical SMILES: OC(=O)CCc1c(NC2CN3CCC2CC3)nc(nc1C)N
• InChI: InChI=1S/C15H23N5O2/c1-9-11(2-3-13(21)22)14(19-15(16)17-9)18-12-8-20-6-4-10(12)5-7-20/h10,12H,2-8H2,1H3,(H,21,22)(H3,16,17,18,19)
• InChIKey: DBORSZCPYNJZID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-amino-4-({1-azabicyclo[2.2.2]octan-3-yl}amino)-6-methylpyrimidin-5-yl]propanoic acid
• IUPAC传统名: 3-(2-amino-4-{1-azabicyclo[2.2.2]octan-3-ylamino}-6-methylpyrimidin-5-yl)propanoic acid
• 别名: 3-[2-amino-4-(1-azabicyclo[2.2.2]oct-3-ylamino)-6-methylpyrimidin-5-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.6967795
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -3.5582988
• LogD (pH = 7.4): -2.1437905
• Log P: -2.059576
• 摩尔折射率: 86.3464 cm^3
• 极化性: 31.609371 Å^3
• 极化表面积: 104.37 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: 5
• 质子供体: 3
• Log P: 1.31
• LOG S: -1.75
• 极化表面积: 104.37 Å^2
• 可自由旋转的化学键: 5