N,N,5-trimethyl-4-[(3-phenylpropyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase ID: 606133
• Molecular Formular: C19H22N4OS
• Molecular Mass: 354.46918
• Monoisotopic Mass: 354.15143234
• SMILES: c1(c(c2c(s1)ncnc2NCCCc1ccccc1)C)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1sc2c(c1C)c(NCCCc1ccccc1)ncn2)C
• InChI: InChI=1S/C19H22N4OS/c1-13-15-17(20-11-7-10-14-8-5-4-6-9-14)21-12-22-18(15)25-16(13)19(24)23(2)3/h4-6,8-9,12H,7,10-11H2,1-3H3,(H,20,21,22)
• InChIKey: PFEZRVUNHBAWSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N,5-trimethyl-4-[(3-phenylpropyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: N,N,5-trimethyl-4-[(3-phenylpropyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
• Synonyms: N,N,5-trimethyl-4-[(3-phenylpropyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.276562
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7604592
• LogD (pH = 7.4): 3.7619946
• Log P: 3.7620142
• Molar Refractivity: 104.188 cm^3
• Polarizability: 38.526665 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.44
• LOG S: -5.11
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 6