(3S,4S)-1-{5-ethyl-6-methylthieno[2,3-d]pyrimidin-4-yl}-4-(pyrrolidin-1-yl)pyrrolidin-3-ol

• ChemBase ID: 500813
• Molecular Formular: C17H24N4OS
• Molecular Mass: 332.46366
• Monoisotopic Mass: 332.16708241
• SMILES: c12c(sc(c2CC)C)ncnc1N1C[C@@H]([C@H](C1)O)N1CCCC1
• Canonical SMILES: CCc1c(C)sc2c1c(ncn2)N1C[C@@H]([C@H](C1)O)N1CCCC1
• InChI: InChI=1S/C17H24N4OS/c1-3-12-11(2)23-17-15(12)16(18-10-19-17)21-8-13(14(22)9-21)20-6-4-5-7-20/h10,13-14,22H,3-9H2,1-2H3/t13-,14-/m0/s1
• InChIKey: IQJHIQYDDCBCPM-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-{5-ethyl-6-methylthieno[2,3-d]pyrimidin-4-yl}-4-(pyrrolidin-1-yl)pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-{5-ethyl-6-methylthieno[2,3-d]pyrimidin-4-yl}-4-(pyrrolidin-1-yl)pyrrolidin-3-ol
• Synonyms: (3'S*,4'S*)-1'-(5-ethyl-6-methylthieno[2,3-d]pyrimidin-4-yl)-1,3'-bipyrrolidin-4'-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.168182
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.18903604
• LogD (pH = 7.4): 1.8668569
• Log P: 3.2819238
• Molar Refractivity: 94.6794 cm^3
• Polarizability: 35.973644 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.75
• LOG S: -2.97
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 3