3-[4-(2-amino-6-methylpyrimidin-4-yl)-6-hydroxy-1,4-diazepan-1-yl]propanoic acid

• ChemBase编号: 605093
• 分子式: C13H21N5O3
• 平均质量: 295.33754
• 单一同位素质量: 295.16443956
• SMILES: n1c(N2CC(CN(CCC(=O)O)CC2)O)cc(nc1N)C
• Canonical SMILES: OC1CN(CCC(=O)O)CCN(C1)c1cc(C)nc(n1)N
• InChI: InChI=1S/C13H21N5O3/c1-9-6-11(16-13(14)15-9)18-5-4-17(3-2-12(20)21)7-10(19)8-18/h6,10,19H,2-5,7-8H2,1H3,(H,20,21)(H2,14,15,16)
• InChIKey: VUZUWNNGQORIEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0405288
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -4.786656
• LogD (pH = 7.4): -3.4203053
• Log P: -3.1241105
• 摩尔折射率: 79.4989 cm^3
• 极化性: 29.325497 Å^3
• 极化表面积: 115.81 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: 6
• 质子供体: 3
• Log P: -0.4
• LOG S: -3.08
• 极化表面积: 115.81 Å^2
• 可自由旋转的化学键: 4