2-methyl-N-[(1-propyl-1H-imidazol-2-yl)methyl]thieno[2,3-d]pyrimidin-4-amine

• ChemBase ID: 444918
• Molecular Formular: C14H17N5S
• Molecular Mass: 287.38328
• Monoisotopic Mass: 287.12046657
• SMILES: c12c(c(nc(n1)C)NCc1n(ccn1)CCC)ccs2
• Canonical SMILES: CCCn1ccnc1CNc1nc(C)nc2c1ccs2
• InChI: InChI=1S/C14H17N5S/c1-3-6-19-7-5-15-12(19)9-16-13-11-4-8-20-14(11)18-10(2)17-13/h4-5,7-8H,3,6,9H2,1-2H3,(H,16,17,18)
• InChIKey: TULGWLGESCCTTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-[(1-propyl-1H-imidazol-2-yl)methyl]thieno[2,3-d]pyrimidin-4-amine
• IUPAC Traditional name: 2-methyl-N-[(1-propylimidazol-2-yl)methyl]thieno[2,3-d]pyrimidin-4-amine
• Synonyms: 2-methyl-N-[(1-propyl-1H-imidazol-2-yl)methyl]thieno[2,3-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.318327
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0853424
• LogD (pH = 7.4): 2.7468345
• Log P: 2.7657921
• Molar Refractivity: 82.2104 cm^3
• Polarizability: 30.648977 Å^3
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.57
• LOG S: -3.49
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 5