3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-{thieno[2,3-d]pyrimidin-4-yl}piperidine

• ChemBase ID: 660990
• Molecular Formular: C18H21N5S
• Molecular Mass: 339.45784
• Monoisotopic Mass: 339.1517667
• SMILES: c1(c2c(ncn1)scc2)N1CC(c2n(CC3CC3)ccn2)CCC1
• Canonical SMILES: C1CC(CN(C1)c1ncnc2c1ccs2)c1nccn1CC1CC1
• InChI: InChI=1S/C18H21N5S/c1-2-14(16-19-6-8-23(16)10-13-3-4-13)11-22(7-1)17-15-5-9-24-18(15)21-12-20-17/h5-6,8-9,12-14H,1-4,7,10-11H2
• InChIKey: QDCDNTYHMQJLQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-{thieno[2,3-d]pyrimidin-4-yl}piperidine
• IUPAC Traditional name: 3-[1-(cyclopropylmethyl)imidazol-2-yl]-1-{thieno[2,3-d]pyrimidin-4-yl}piperidine
• Synonyms: 4-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}thieno[2,3-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.490871
• LogD (pH = 7.4): 3.3184874
• Log P: 3.4301813
• Molar Refractivity: 96.6335 cm^3
• Polarizability: 36.55846 Å^3
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.32
• LOG S: -3.66
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 4