1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-(thiophen-2-ylmethyl)-1,4-diazepane

• ChemBase ID: 368677
• Molecular Formular: C17H22N4S
• Molecular Mass: 314.44838
• Monoisotopic Mass: 314.15651772
• SMILES: c1(c2c(ncn1)CCC2)N1CCN(Cc2sccc2)CCC1
• Canonical SMILES: c1csc(c1)CN1CCCN(CC1)c1ncnc2c1CCC2
• InChI: InChI=1S/C17H22N4S/c1-5-15-16(6-1)18-13-19-17(15)21-8-3-7-20(9-10-21)12-14-4-2-11-22-14/h2,4,11,13H,1,3,5-10,12H2
• InChIKey: PVXNPDVFUJILFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-(thiophen-2-ylmethyl)-1,4-diazepane
• IUPAC Traditional name: 1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-(thiophen-2-ylmethyl)-1,4-diazepane
• Synonyms: 4-[4-(2-thienylmethyl)-1,4-diazepan-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.11485907
• LogD (pH = 7.4): 2.0258238
• Log P: 3.1782722
• Molar Refractivity: 92.3398 cm^3
• Polarizability: 34.403843 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.63
• LOG S: -2.73
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 3