1-{6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-5-methylthieno[2,3-d]pyrimidin-4-yl}azocane

• ChemBase ID: 528281
• Molecular Formular: C21H30N4O2S
• Molecular Mass: 402.5535
• Monoisotopic Mass: 402.20894722
• SMILES: c1(c(c2c(s1)ncnc2N1CCCCCCC1)C)C(=O)N1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)c1sc2c(c1C)c(ncn2)N1CCCCCCC1
• InChI: InChI=1S/C21H30N4O2S/c1-14-11-25(12-15(2)27-14)21(26)18-16(3)17-19(22-13-23-20(17)28-18)24-9-7-5-4-6-8-10-24/h13-15H,4-12H2,1-3H3/t14-,15+
• InChIKey: YHENMMXTOJPRJH-GASCZTMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-5-methylthieno[2,3-d]pyrimidin-4-yl}azocane
• IUPAC Traditional name: 1-{6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-5-methylthieno[2,3-d]pyrimidin-4-yl}azocane
• Synonyms: 4-(1-azocanyl)-6-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}-5-methylthieno[2,3-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.292559
• LogD (pH = 7.4): 4.293715
• Log P: 4.29373
• Molar Refractivity: 113.7103 cm^3
• Polarizability: 42.99094 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.55
• LOG S: -5.28
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 2