5-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}-2-(propylsulfanyl)pyrimidine

• ChemBase ID: 457496
• Molecular Formular: C15H21N5S
• Molecular Mass: 303.42574
• Monoisotopic Mass: 303.1517667
• SMILES: c12n(cnc2)CCCN(C1)Cc1cnc(nc1)SCCC
• Canonical SMILES: CCCSc1ncc(cn1)CN1CCCn2c(C1)cnc2
• InChI: InChI=1S/C15H21N5S/c1-2-6-21-15-17-7-13(8-18-15)10-19-4-3-5-20-12-16-9-14(20)11-19/h7-9,12H,2-6,10-11H2,1H3
• InChIKey: HYSZUTKRVFCELP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}-2-(propylsulfanyl)pyrimidine
• IUPAC Traditional name: 5-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}-2-(propylsulfanyl)pyrimidine
• Synonyms: 8-{[2-(propylthio)pyrimidin-5-yl]methyl}-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.50819594
• LogD (pH = 7.4): 1.374044
• Log P: 1.7118028
• Molar Refractivity: 88.5297 cm^3
• Polarizability: 33.465714 Å^3
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.02
• LOG S: -1.28
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 5