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

• ChemBase ID: 632100
• Molecular Formular: C13H19N5O4
• Molecular Mass: 309.32106
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-amino-6-methylpyrimidin-4-yl)-4-(2-hydroxyacetyl)-1,4-diazepane-6-carboxylic acid
• IUPAC Traditional name: 1-(2-amino-6-methylpyrimidin-4-yl)-4-(2-hydroxyacetyl)-1,4-diazepane-6-carboxylic acid
• Synonyms: 1-(2-amino-6-methylpyrimidin-4-yl)-4-glycoloyl-1,4-diazepane-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.836411
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -3.5012162
• LogD (pH = 7.4): -3.5934942
• Log P: -3.5080776
• Molar Refractivity: 79.5667 cm^3
• Polarizability: 29.100655 Å^3
• Polar Surface Area: 132.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -1.42
• LOG S: -1.55
• Polar Surface Area: 132.88 Å^2
• Rotatable Bonds: 3