4-[(1-methoxybutan-2-yl)amino]-N-(3-methoxypropyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase ID: 383727
• Molecular Formular: C17H26N4O3S
• Molecular Mass: 366.47834
• Monoisotopic Mass: 366.17256171
• SMILES: c12c(c(sc1ncnc2NC(COC)CC)C(=O)NCCCOC)C
• Canonical SMILES: COCCCNC(=O)c1sc2c(c1C)c(ncn2)NC(COC)CC
• InChI: InChI=1S/C17H26N4O3S/c1-5-12(9-24-4)21-15-13-11(2)14(25-17(13)20-10-19-15)16(22)18-7-6-8-23-3/h10,12H,5-9H2,1-4H3,(H,18,22)(H,19,20,21)
• InChIKey: STECTYYXWKNFSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1-methoxybutan-2-yl)amino]-N-(3-methoxypropyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: 4-[(1-methoxybutan-2-yl)amino]-N-(3-methoxypropyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• Synonyms: 4-{[1-(methoxymethyl)propyl]amino}-N-(3-methoxypropyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.626328
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.9843308
• LogD (pH = 7.4): 1.9857235
• Log P: 1.9857413
• Molar Refractivity: 101.2179 cm^3
• Polarizability: 37.805088 Å^3
• Polar Surface Area: 85.37 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.34
• LOG S: -3.87
• Polar Surface Area: 85.37 Å^2
• Rotatable Bonds: 7