(3R)-1-{2-amino-7-[(2R)-oxolane-2-carbonyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}pyrrolidin-3-ol

• ChemBase ID: 738223
• Molecular Formular: C17H25N5O3
• Molecular Mass: 347.4121
• Monoisotopic Mass: 347.19573969
• SMILES: c1(nc(nc2c1CCN(C(=O)[C@@H]1OCCC1)CC2)N)N1C[C@@H](CC1)O
• Canonical SMILES: O[C@@H]1CCN(C1)c1nc(N)nc2c1CCN(CC2)C(=O)[C@H]1CCCO1
• InChI: InChI=1S/C17H25N5O3/c18-17-19-13-5-8-21(16(24)14-2-1-9-25-14)7-4-12(13)15(20-17)22-6-3-11(23)10-22/h11,14,23H,1-10H2,(H2,18,19,20)/t11-,14-/m1/s1
• InChIKey: NINAZQRHKWNQLG-BXUZGUMPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-1-{2-amino-7-[(2R)-oxolane-2-carbonyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}pyrrolidin-3-ol
• IUPAC Traditional name: (3R)-1-{2-amino-7-[(2R)-oxolane-2-carbonyl]-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl}pyrrolidin-3-ol
• Synonyms: (3R)-1-{2-amino-7-[(2R)-tetrahydrofuran-2-ylcarbonyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl}pyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.824
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.2067924
• LogD (pH = 7.4): -0.22664152
• Log P: -0.16950679
• Molar Refractivity: 95.0101 cm^3
• Polarizability: 35.156216 Å^3
• Polar Surface Area: 104.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.39
• LOG S: -1.86
• Polar Surface Area: 104.81 Å^2
• Rotatable Bonds: 2