(3R,4R)-1-(2-aminopyrimidin-4-yl)-4-(morpholin-4-yl)piperidin-3-ol

• ChemBase ID: 631175
• Molecular Formular: C13H21N5O2
• Molecular Mass: 279.33814
• Monoisotopic Mass: 279.16952494
• SMILES: n1c(N2C[C@H]([C@H](N3CCOCC3)CC2)O)ccnc1N
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCOCC1)c1ccnc(n1)N
• InChI: InChI=1S/C13H21N5O2/c14-13-15-3-1-12(16-13)18-4-2-10(11(19)9-18)17-5-7-20-8-6-17/h1,3,10-11,19H,2,4-9H2,(H2,14,15,16)/t10-,11-/m1/s1
• InChIKey: YLQRTZUTHSTJEC-GHMZBOCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-(2-aminopyrimidin-4-yl)-4-(morpholin-4-yl)piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-1-(2-aminopyrimidin-4-yl)-4-(morpholin-4-yl)piperidin-3-ol
• Synonyms: (3R*,4R*)-1-(2-amino-4-pyrimidinyl)-4-(4-morpholinyl)-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.206041
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -3.1353326
• LogD (pH = 7.4): -0.676157
• Log P: -0.2798921
• Molar Refractivity: 77.7335 cm^3
• Polarizability: 28.807413 Å^3
• Polar Surface Area: 87.74 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: -1.08
• LOG S: 0.55
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 2