6-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(morpholin-4-yl)pyrimidin-4-amine

• ChemBase ID: 675827
• Molecular Formular: C17H25N5O
• Molecular Mass: 315.4133
• Monoisotopic Mass: 315.20591045
• SMILES: c1(nc(N2C[C@H]3[C@@H](C2)[C@@H]2C[C@H]3CC2)cc(n1)N)N1CCOCC1
• Canonical SMILES: Nc1cc(nc(n1)N1CCOCC1)N1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1
• InChI: InChI=1S/C17H25N5O/c18-15-8-16(20-17(19-15)21-3-5-23-6-4-21)22-9-13-11-1-2-12(7-11)14(13)10-22/h8,11-14H,1-7,9-10H2,(H2,18,19,20)/t11-,12+,13-,14+
• InChIKey: ILRXLIGYQYLVMZ-KPWCQOOUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]-2-(morpholin-4-yl)pyrimidin-4-amine
• IUPAC Traditional name: 6-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]-2-(morpholin-4-yl)pyrimidin-4-amine
• Synonyms: 6-[(1R*,2R*,6S*,7S*)-4-azatricyclo[5.2.1.0~2,6~]dec-4-yl]-2-(4-morpholinyl)-4-pyrimidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.1203208
• LogD (pH = 7.4): 2.2277653
• Log P: 2.312996
• Molar Refractivity: 92.5054 cm^3
• Polarizability: 33.680176 Å^3
• Polar Surface Area: 67.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.01
• LOG S: -4.07
• Polar Surface Area: 67.51 Å^2
• Rotatable Bonds: 2