(3S,4S)-1-[2-amino-6-(morpholin-4-yl)pyrimidin-4-yl]-4-(2H-1,3-benzodioxol-5-yl)piperidin-3-ol

• ChemBase ID: 515919
• Molecular Formular: C20H25N5O4
• Molecular Mass: 399.4436
• Monoisotopic Mass: 399.19065431
• SMILES: n1c(N2C[C@H]([C@H](c3cc4c(OCO4)cc3)CC2)O)cc(nc1N)N1CCOCC1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)c1cc(nc(n1)N)N1CCOCC1
• InChI: InChI=1S/C20H25N5O4/c21-20-22-18(24-5-7-27-8-6-24)10-19(23-20)25-4-3-14(15(26)11-25)13-1-2-16-17(9-13)29-12-28-16/h1-2,9-10,14-15,26H,3-8,11-12H2,(H2,21,22,23)/t14-,15+/m0/s1
• InChIKey: YWOYPSVAUUGBQC-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-[2-amino-6-(morpholin-4-yl)pyrimidin-4-yl]-4-(2H-1,3-benzodioxol-5-yl)piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-[2-amino-6-(morpholin-4-yl)pyrimidin-4-yl]-4-(2H-1,3-benzodioxol-5-yl)piperidin-3-ol
• Synonyms: (3S*,4S*)-1-(2-amino-6-morpholin-4-ylpyrimidin-4-yl)-4-(1,3-benzodioxol-5-yl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.453493
• H Acceptors: 9
• H Donor: 2
• LogD (pH = 5.5): 0.7430681
• LogD (pH = 7.4): 1.8868611
• Log P: 1.9835707
• Molar Refractivity: 109.7644 cm^3
• Polarizability: 40.42188 Å^3
• Polar Surface Area: 106.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.17
• LOG S: -3.11
• Polar Surface Area: 106.2 Å^2
• Rotatable Bonds: 3