1-(2-amino-6-methylpyrimidin-4-yl)-4-(2-hydroxyacetyl)-1,4-diazepane-6-carboxylic acid

• ChemBase编号: 632100
• 分子式: C13H19N5O4
• 平均质量: 309.32106
• 单一同位素质量: 309.14370411
• SMILES: n1c(N2CC(C(=O)O)CN(C(=O)CO)CC2)cc(nc1N)C
• Canonical SMILES: OCC(=O)N1CCN(CC(C1)C(=O)O)c1cc(C)nc(n1)N
• InChI: InChI=1S/C13H19N5O4/c1-8-4-10(16-13(14)15-8)17-2-3-18(11(20)7-19)6-9(5-17)12(21)22/h4,9,19H,2-3,5-7H2,1H3,(H,21,22)(H2,14,15,16)
• InChIKey: LENHXBBGFCUMDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-amino-6-methylpyrimidin-4-yl)-4-(2-hydroxyacetyl)-1,4-diazepane-6-carboxylic acid
• IUPAC传统名: 1-(2-amino-6-methylpyrimidin-4-yl)-4-(2-hydroxyacetyl)-1,4-diazepane-6-carboxylic acid
• 别名: 1-(2-amino-6-methylpyrimidin-4-yl)-4-glycoloyl-1,4-diazepane-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.836411
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -3.5012162
• LogD (pH = 7.4): -3.5934942
• Log P: -3.5080776
• 摩尔折射率: 79.5667 cm^3
• 极化性: 29.100655 Å^3
• 极化表面积: 132.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -1.42
• LOG S: -1.55
• 极化表面积: 132.88 Å^2
• 可自由旋转的化学键: 3