1-(2,3-dihydro-1H-inden-2-yl)-4-[5-methyl-4-(1-methyl-1H-1,2,4-triazol-5-yl)pyrimidin-2-yl]-1,4-diazepane

• ChemBase ID: 545660
• Molecular Formular: C22H27N7
• Molecular Mass: 389.49668
• Monoisotopic Mass: 389.2327939
• SMILES: c1(c2nc(N3CCN(C4Cc5c(C4)cccc5)CCC3)ncc2C)ncnn1C
• Canonical SMILES: Cc1cnc(nc1c1ncnn1C)N1CCCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H27N7/c1-16-14-23-22(26-20(16)21-24-15-25-27(21)2)29-9-5-8-28(10-11-29)19-12-17-6-3-4-7-18(17)13-19/h3-4,6-7,14-15,19H,5,8-13H2,1-2H3
• InChIKey: KVFZHXLKWANJKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1H-inden-2-yl)-4-[5-methyl-4-(1-methyl-1H-1,2,4-triazol-5-yl)pyrimidin-2-yl]-1,4-diazepane
• IUPAC Traditional name: 1-(2,3-dihydro-1H-inden-2-yl)-4-[5-methyl-4-(2-methyl-1,2,4-triazol-3-yl)pyrimidin-2-yl]-1,4-diazepane
• Synonyms: 1-(2,3-dihydro-1H-inden-2-yl)-4-[5-methyl-4-(1-methyl-1H-1,2,4-triazol-5-yl)pyrimidin-2-yl]-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.1959997
• LogD (pH = 7.4): 1.6235522
• Log P: 3.521817
• Molar Refractivity: 138.2081 cm^3
• Polarizability: 43.652412 Å^3
• Polar Surface Area: 62.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.29
• LOG S: -2.98
• Polar Surface Area: 62.97 Å^2
• Rotatable Bonds: 3