2-(butylsulfanyl)-6-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.02,6]decan-4-yl]pyrimidin-4-amine

• ChemBase ID: 415047
• Molecular Formular: C16H24N4OS
• Molecular Mass: 320.45296
• Monoisotopic Mass: 320.16708241
• SMILES: N1(c2nc(nc(c2)N)SCCCC)C[C@H]2[C@@H](C1)[C@H]1O[C@@H]2CC1
• Canonical SMILES: CCCCSc1nc(cc(n1)N)N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• InChI: InChI=1S/C16H24N4OS/c1-2-3-6-22-16-18-14(17)7-15(19-16)20-8-10-11(9-20)13-5-4-12(10)21-13/h7,10-13H,2-6,8-9H2,1H3,(H2,17,18,19)/t10-,11+,12+,13-
• InChIKey: MZUABGPXULRMMN-FNFFVJSTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(butylsulfanyl)-6-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]pyrimidin-4-amine
• IUPAC Traditional name: 2-(butylsulfanyl)-6-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]pyrimidin-4-amine
• Synonyms: 2-(butylthio)-6-[(1R*,2R*,6S*,7S*)-10-oxa-4-azatricyclo[5.2.1.0~2,6~]dec-4-yl]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3733003
• LogD (pH = 7.4): 2.7149465
• Log P: 3.0774271
• Molar Refractivity: 92.6213 cm^3
• Polarizability: 34.49797 Å^3
• Polar Surface Area: 64.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.97
• LOG S: -4.07
• Polar Surface Area: 64.27 Å^2
• Rotatable Bonds: 5