(3R,4R)-1-[4-(methylamino)-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl]-4-(morpholin-4-yl)piperidin-3-ol

• ChemBase ID: 615448
• Molecular Formular: C17H27N5O2
• Molecular Mass: 333.42858
• Monoisotopic Mass: 333.21647513
• SMILES: c1(nc(c2c(n1)CCC2)NC)N1C[C@H]([C@H](N2CCOCC2)CC1)O
• Canonical SMILES: CNc1nc(nc2c1CCC2)N1CC[C@H]([C@@H](C1)O)N1CCOCC1
• InChI: InChI=1S/C17H27N5O2/c1-18-16-12-3-2-4-13(12)19-17(20-16)22-6-5-14(15(23)11-22)21-7-9-24-10-8-21/h14-15,23H,2-11H2,1H3,(H,18,19,20)/t14-,15-/m1/s1
• InChIKey: KSWPYHASDWLRSV-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-[4-(methylamino)-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl]-4-(morpholin-4-yl)piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-1-[4-(methylamino)-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl]-4-(morpholin-4-yl)piperidin-3-ol
• Synonyms: (3R*,4R*)-1-[4-(methylamino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-4-(4-morpholinyl)-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.204324
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.0628805
• LogD (pH = 7.4): 0.54821676
• Log P: 0.9034135
• Molar Refractivity: 95.6843 cm^3
• Polarizability: 35.274082 Å^3
• Polar Surface Area: 73.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.04
• LOG S: -2.37
• Polar Surface Area: 73.75 Å^2
• Rotatable Bonds: 3