1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-4-(thiophen-2-ylmethyl)-1,4-diazepane

• ChemBase ID: 848984
• Molecular Formular: C18H21N5OS
• Molecular Mass: 355.45724
• Monoisotopic Mass: 355.14668132
• SMILES: c1(n2c(nc1C)nccc2)C(=O)N1CCN(Cc2sccc2)CCC1
• Canonical SMILES: Cc1nc2n(c1C(=O)N1CCCN(CC1)Cc1cccs1)cccn2
• InChI: InChI=1S/C18H21N5OS/c1-14-16(23-9-3-6-19-18(23)20-14)17(24)22-8-4-7-21(10-11-22)13-15-5-2-12-25-15/h2-3,5-6,9,12H,4,7-8,10-11,13H2,1H3
• InChIKey: DOBDXTXBCIOUHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-4-(thiophen-2-ylmethyl)-1,4-diazepane
• IUPAC Traditional name: 1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-4-(thiophen-2-ylmethyl)-1,4-diazepane
• Synonyms: 2-methyl-3-{[4-(2-thienylmethyl)-1,4-diazepan-1-yl]carbonyl}imidazo[1,2-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.5609734
• LogD (pH = 7.4): 0.1662652
• Log P: 0.7010924
• Molar Refractivity: 100.5484 cm^3
• Polarizability: 37.121853 Å^3
• Polar Surface Area: 53.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.23
• LOG S: -2.84
• Polar Surface Area: 53.74 Å^2
• Rotatable Bonds: 3