4-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-6-(thiophen-2-ylsulfanyl)pyrimidin-2-amine

• ChemBase ID: 718843
• Molecular Formular: C16H21N5S2
• Molecular Mass: 347.50144
• Monoisotopic Mass: 347.1238377
• SMILES: n1c(N2C[C@@H]3N([C@H](CC2)CC3)C)cc(nc1N)Sc1sccc1
• Canonical SMILES: CN1[C@H]2CC[C@@H]1CN(CC2)c1cc(nc(n1)N)Sc1cccs1
• InChI: InChI=1S/C16H21N5S2/c1-20-11-4-5-12(20)10-21(7-6-11)13-9-14(19-16(17)18-13)23-15-3-2-8-22-15/h2-3,8-9,11-12H,4-7,10H2,1H3,(H2,17,18,19)/t11-,12+/m0/s1
• InChIKey: QPIMEFGAPMDSCQ-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-6-(thiophen-2-ylsulfanyl)pyrimidin-2-amine
• IUPAC Traditional name: 4-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-6-(thiophen-2-ylsulfanyl)pyrimidin-2-amine
• Synonyms: 4-[(1R*,6S*)-9-methyl-3,9-diazabicyclo[4.2.1]non-3-yl]-6-(2-thienylthio)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.472063
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.045571193
• LogD (pH = 7.4): 2.1610227
• Log P: 3.7641528
• Molar Refractivity: 99.171 cm^3
• Polarizability: 36.932198 Å^3
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.07
• LOG S: -4.2
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 3