6-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase ID: 535844
• Molecular Formular: C14H17N3O3S
• Molecular Mass: 307.36808
• Monoisotopic Mass: 307.09906242
• SMILES: c1(c(c2c(s1)nc[nH]c2=O)C)C(=O)N1[C@@H](COC)CCC1
• Canonical SMILES: COC[C@H]1CCCN1C(=O)c1sc2c(c1C)c(=O)[nH]cn2
• InChI: InChI=1S/C14H17N3O3S/c1-8-10-12(18)15-7-16-13(10)21-11(8)14(19)17-5-3-4-9(17)6-20-2/h7,9H,3-6H2,1-2H3,(H,15,16,18)/t9-/m1/s1
• InChIKey: DIUUTQZFSXTRTJ-SECBINFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 6-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one
• Synonyms: 6-{[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]carbonyl}-5-methylthieno[2,3-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.789062
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0335728
• LogD (pH = 7.4): 1.0320576
• Log P: 1.033622
• Molar Refractivity: 81.1169 cm^3
• Polarizability: 29.407312 Å^3
• Polar Surface Area: 71.0 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: 0.08
• LOG S: -2.82
• Polar Surface Area: 75.29 Å^2
• Rotatable Bonds: 3