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

• ChemBase ID: 542915
• Molecular Formular: C18H28N4O2S
• Molecular Mass: 364.50552
• Monoisotopic Mass: 364.19329716
• SMILES: c1(c(c2c(s1)ncnc2NC(COC)CC)C)C(=O)N(CCCC)C
• Canonical SMILES: CCCCN(C(=O)c1sc2c(c1C)c(ncn2)NC(COC)CC)C
• InChI: InChI=1S/C18H28N4O2S/c1-6-8-9-22(4)18(23)15-12(3)14-16(19-11-20-17(14)25-15)21-13(7-2)10-24-5/h11,13H,6-10H2,1-5H3,(H,19,20,21)
• InChIKey: MBMXFIXLHVCCAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.941862
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.5189397
• LogD (pH = 7.4): 3.5203145
• Log P: 3.520332
• Molar Refractivity: 104.0793 cm^3
• Polarizability: 38.923527 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.25
• LOG S: -3.91
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 5