[(4aS,8aR)-6-{2-methylthieno[3,2-d]pyrimidin-4-yl}-decahydro-1,6-naphthyridin-4a-yl]methanol

• ChemBase ID: 773950
• Molecular Formular: C16H22N4OS
• Molecular Mass: 318.43708
• Monoisotopic Mass: 318.15143234
• SMILES: c1(c2c(nc(n1)C)ccs2)N1C[C@@]2([C@@H](CC1)NCCC2)CO
• Canonical SMILES: OC[C@@]12CCCN[C@@H]2CCN(C1)c1nc(C)nc2c1scc2
• InChI: InChI=1S/C16H22N4OS/c1-11-18-12-4-8-22-14(12)15(19-11)20-7-3-13-16(9-20,10-21)5-2-6-17-13/h4,8,13,17,21H,2-3,5-7,9-10H2,1H3/t13-,16-/m1/s1
• InChIKey: BWUXJZYPSLLNRU-CZUORRHYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4aS,8aR)-6-{2-methylthieno[3,2-d]pyrimidin-4-yl}-decahydro-1,6-naphthyridin-4a-yl]methanol
• IUPAC Traditional name: [(4aS,8aR)-6-{2-methylthieno[3,2-d]pyrimidin-4-yl}-octahydro-1,6-naphthyridin-4a-yl]methanol
• Synonyms: [(4aS*,8aR*)-6-(2-methylthieno[3,2-d]pyrimidin-4-yl)octahydro-1,6-naphthyridin-4a(2H)-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.023248
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4174732
• LogD (pH = 7.4): -0.30988017
• Log P: 1.9641023
• Molar Refractivity: 88.6167 cm^3
• Polarizability: 34.87315 Å^3
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.38
• LOG S: -2.56
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 2