2-[4-(6-cyclopropylpyrimidin-4-yl)-6-hydroxy-1,4-diazepan-1-yl]propane-1,3-diol

• ChemBase ID: 323872
• Molecular Formular: C15H24N4O3
• Molecular Mass: 308.37606
• Monoisotopic Mass: 308.18484065
• SMILES: N1(c2cc(C3CC3)ncn2)CC(CN(C(CO)CO)CC1)O
• Canonical SMILES: OCC(N1CCN(CC(C1)O)c1ncnc(c1)C1CC1)CO
• InChI: InChI=1S/C15H24N4O3/c20-8-12(9-21)18-3-4-19(7-13(22)6-18)15-5-14(11-1-2-11)16-10-17-15/h5,10-13,20-22H,1-4,6-9H2
• InChIKey: CSCHEXXYHOHJRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(6-cyclopropylpyrimidin-4-yl)-6-hydroxy-1,4-diazepan-1-yl]propane-1,3-diol
• IUPAC Traditional name: 2-[4-(6-cyclopropylpyrimidin-4-yl)-6-hydroxy-1,4-diazepan-1-yl]propane-1,3-diol
• Synonyms: 2-[4-(6-cyclopropylpyrimidin-4-yl)-6-hydroxy-1,4-diazepan-1-yl]propane-1,3-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.301174
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -2.7298791
• LogD (pH = 7.4): -0.8911594
• Log P: -0.4402491
• Molar Refractivity: 83.7225 cm^3
• Polarizability: 31.824835 Å^3
• Polar Surface Area: 92.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.18
• LOG S: -0.59
• Polar Surface Area: 92.95 Å^2
• Rotatable Bonds: 5