4-(cyclopropylamino)-5-methyl-N-(oxolan-3-yl)thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase ID: 744382
• Molecular Formular: C15H18N4O2S
• Molecular Mass: 318.39402
• Monoisotopic Mass: 318.11504684
• SMILES: c1(c(c2c(s1)ncnc2NC1CC1)C)C(=O)NC1CCOC1
• Canonical SMILES: O=C(c1sc2c(c1C)c(ncn2)NC1CC1)NC1COCC1
• InChI: InChI=1S/C15H18N4O2S/c1-8-11-13(18-9-2-3-9)16-7-17-15(11)22-12(8)14(20)19-10-4-5-21-6-10/h7,9-10H,2-6H2,1H3,(H,19,20)(H,16,17,18)
• InChIKey: OMZPNMKMWUHQBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(cyclopropylamino)-5-methyl-N-(oxolan-3-yl)thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: 4-(cyclopropylamino)-5-methyl-N-(oxolan-3-yl)thieno[2,3-d]pyrimidine-6-carboxamide
• Synonyms: 4-(cyclopropylamino)-5-methyl-N-(tetrahydro-3-furanyl)thieno[2,3-d]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.703415
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4459523
• LogD (pH = 7.4): 1.4474074
• Log P: 1.4474261
• Molar Refractivity: 86.144 cm^3
• Polarizability: 31.981676 Å^3
• Polar Surface Area: 76.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.65
• LOG S: -3.72
• Polar Surface Area: 76.14 Å^2
• Rotatable Bonds: 4