[(3R,4R)-4-{[ethyl(methyl)amino]methyl}-1-{7-methylthieno[3,2-d]pyrimidin-4-yl}pyrrolidin-3-yl]methanol

• ChemBase ID: 654765
• Molecular Formular: C16H24N4OS
• Molecular Mass: 320.45296
• Monoisotopic Mass: 320.16708241
• SMILES: c12c(N3C[C@H]([C@H](C3)CO)CN(CC)C)ncnc2c(cs1)C
• Canonical SMILES: CCN(C[C@@H]1CN(C[C@@H]1CO)c1ncnc2c1scc2C)C
• InChI: InChI=1S/C16H24N4OS/c1-4-19(3)5-12-6-20(7-13(12)8-21)16-15-14(17-10-18-16)11(2)9-22-15/h9-10,12-13,21H,4-8H2,1-3H3/t12-,13-/m1/s1
• InChIKey: HHSYBBRONAHXSA-CHWSQXEVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-4-{[ethyl(methyl)amino]methyl}-1-{7-methylthieno[3,2-d]pyrimidin-4-yl}pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-4-{[ethyl(methyl)amino]methyl}-1-{7-methylthieno[3,2-d]pyrimidin-4-yl}pyrrolidin-3-yl]methanol
• Synonyms: [(3R*,4R*)-4-{[ethyl(methyl)amino]methyl}-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)pyrrolidin-3-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.417403
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4687761
• LogD (pH = 7.4): -0.23512676
• Log P: 1.9385872
• Molar Refractivity: 92.0931 cm^3
• Polarizability: 35.597935 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.11
• LOG S: -2.33
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 5