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

• ChemBase ID: 493938
• Molecular Formular: C17H26N4O2S
• Molecular Mass: 350.47894
• Monoisotopic Mass: 350.17764709
• SMILES: c12c(N3C[C@H]([C@H](C3)CO)CN(CCOC)C)ncnc2c(cs1)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)c1ncnc2c1scc2C)C
• InChI: InChI=1S/C17H26N4O2S/c1-12-10-24-16-15(12)18-11-19-17(16)21-7-13(14(8-21)9-22)6-20(2)4-5-23-3/h10-11,13-14,22H,4-9H2,1-3H3/t13-,14-/m1/s1
• InChIKey: OVHVFKKHLFJJEP-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-{7-methylthieno[3,2-d]pyrimidin-4-yl}pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-{7-methylthieno[3,2-d]pyrimidin-4-yl}pyrrolidin-3-yl]methanol
• Synonyms: [(3R*,4R*)-4-{[(2-methoxyethyl)(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: 6
• H Donor: 1
• LogD (pH = 5.5): -1.6893517
• LogD (pH = 7.4): -0.10827526
• Log P: 1.5348037
• Molar Refractivity: 98.388 cm^3
• Polarizability: 38.135376 Å^3
• Polar Surface Area: 61.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.75
• LOG S: -1.39
• Polar Surface Area: 61.72 Å^2
• Rotatable Bonds: 7