[(3R,4R)-1-{2-methylthieno[3,2-d]pyrimidin-4-yl}-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase ID: 706767
• Molecular Formular: C18H26N4OS
• Molecular Mass: 346.49024
• Monoisotopic Mass: 346.18273247
• SMILES: c1(N2C[C@H]([C@H](C2)CO)CN2CCCCC2)c2c(nc(n1)C)ccs2
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)c1nc(C)nc2c1scc2
• InChI: InChI=1S/C18H26N4OS/c1-13-19-16-5-8-24-17(16)18(20-13)22-10-14(15(11-22)12-23)9-21-6-3-2-4-7-21/h5,8,14-15,23H,2-4,6-7,9-12H2,1H3/t14-,15-/m1/s1
• InChIKey: ZRDUEHVIJUZBCA-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.417403
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.9956927
• LogD (pH = 7.4): 0.49539533
• Log P: 2.5323944
• Molar Refractivity: 99.0697 cm^3
• Polarizability: 38.55611 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.94
• LOG S: -2.38
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 4