3,5-dimethyl-4-oxo-N-[(2R)-pyrrolidin-2-ylmethyl]-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase ID: 738518
• Molecular Formular: C14H18N4O2S
• Molecular Mass: 306.38332
• Monoisotopic Mass: 306.11504684
• SMILES: c12c(sc(c1C)C(=O)NC[C@@H]1NCCC1)ncn(c2=O)C
• Canonical SMILES: O=C(c1sc2c(c1C)c(=O)n(cn2)C)NC[C@H]1CCCN1
• InChI: InChI=1S/C14H18N4O2S/c1-8-10-13(17-7-18(2)14(10)20)21-11(8)12(19)16-6-9-4-3-5-15-9/h7,9,15H,3-6H2,1-2H3,(H,16,19)/t9-/m1/s1
• InChIKey: ZGDNMAKPRKGHKI-SECBINFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-4-oxo-N-[(2R)-pyrrolidin-2-ylmethyl]-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: 3,5-dimethyl-4-oxo-N-[(2R)-pyrrolidin-2-ylmethyl]thieno[2,3-d]pyrimidine-6-carboxamide
• Synonyms: 3,5-dimethyl-4-oxo-N-[(2R)-pyrrolidin-2-ylmethyl]-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.595664
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.519354
• LogD (pH = 7.4): -2.1836538
• Log P: 0.7161941
• Molar Refractivity: 82.7978 cm^3
• Polarizability: 30.194832 Å^3
• Polar Surface Area: 73.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.19
• LOG S: -2.91
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 3