3-{[2-amino-6-(diethylamino)pyrimidin-4-yl]amino}propane-1,2-diol

• ChemBase ID: 669153
• Molecular Formular: C11H21N5O2
• Molecular Mass: 255.31674
• Monoisotopic Mass: 255.16952494
• SMILES: n1c(cc(nc1N)NCC(O)CO)N(CC)CC
• Canonical SMILES: OCC(CNc1cc(nc(n1)N)N(CC)CC)O
• InChI: InChI=1S/C11H21N5O2/c1-3-16(4-2)10-5-9(14-11(12)15-10)13-6-8(18)7-17/h5,8,17-18H,3-4,6-7H2,1-2H3,(H3,12,13,14,15)
• InChIKey: YVSXDFSRRXZAIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-amino-6-(diethylamino)pyrimidin-4-yl]amino}propane-1,2-diol
• IUPAC Traditional name: 3-{[2-amino-6-(diethylamino)pyrimidin-4-yl]amino}propane-1,2-diol
• Synonyms: 3-{[2-amino-6-(diethylamino)pyrimidin-4-yl]amino}propane-1,2-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.99133
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -1.3309242
• LogD (pH = 7.4): -0.08307771
• Log P: 0.062511526
• Molar Refractivity: 74.3701 cm^3
• Polarizability: 26.129017 Å^3
• Polar Surface Area: 107.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 1.4
• LOG S: -2.25
• Polar Surface Area: 107.53 Å^2
• Rotatable Bonds: 7