(1S,6R)-3-{5-methylthieno[2,3-d]pyrimidin-4-yl}-3,9-diazabicyclo[4.2.1]nonane

• ChemBase ID: 847024
• Molecular Formular: C14H18N4S
• Molecular Mass: 274.38452
• Monoisotopic Mass: 274.1252176
• SMILES: c12c(N3C[C@H]4N[C@@H](CC3)CC4)ncnc1scc2C
• Canonical SMILES: Cc1csc2c1c(ncn2)N1CC[C@@H]2N[C@H](C1)CC2
• InChI: InChI=1S/C14H18N4S/c1-9-7-19-14-12(9)13(15-8-16-14)18-5-4-10-2-3-11(6-18)17-10/h7-8,10-11,17H,2-6H2,1H3/t10-,11+/m1/s1
• InChIKey: DJTYQYYASSVVNU-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-3-{5-methylthieno[2,3-d]pyrimidin-4-yl}-3,9-diazabicyclo[4.2.1]nonane
• IUPAC Traditional name: (1S,6R)-3-{5-methylthieno[2,3-d]pyrimidin-4-yl}-3,9-diazabicyclo[4.2.1]nonane
• Synonyms: 4-[(1S*,6R*)-3,9-diazabicyclo[4.2.1]non-3-yl]-5-methylthieno[2,3-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6835204
• LogD (pH = 7.4): -0.3334595
• Log P: 2.5585082
• Molar Refractivity: 78.3005 cm^3
• Polarizability: 29.907305 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.38
• LOG S: -2.23
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 1