2-{4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl}ethan-1-amine

• ChemBase ID: 396576
• Molecular Formular: C16H24N4OS
• Molecular Mass: 320.45296
• Monoisotopic Mass: 320.16708241
• SMILES: c1(c2c(sc(c2C)C)nc(n1)CCN)N1[C@@H](COC)CCC1
• Canonical SMILES: COC[C@H]1CCCN1c1nc(CCN)nc2c1c(C)c(s2)C
• InChI: InChI=1S/C16H24N4OS/c1-10-11(2)22-16-14(10)15(18-13(19-16)6-7-17)20-8-4-5-12(20)9-21-3/h12H,4-9,17H2,1-3H3/t12-/m1/s1
• InChIKey: SGTJPUZTTBBUTP-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl}ethan-1-amine
• IUPAC Traditional name: 2-{4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl}ethanamine
• Synonyms: (2-{4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl}ethyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.23498026
• LogD (pH = 7.4): 1.3881456
• Log P: 3.3679187
• Molar Refractivity: 91.7928 cm^3
• Polarizability: 34.85316 Å^3
• Polar Surface Area: 64.27 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: 2.46
• LOG S: -2.63
• Polar Surface Area: 64.27 Å^2
• Rotatable Bonds: 5