1-methanesulfonyl-4-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-1,4-diazepane

• ChemBase ID: 723858
• Molecular Formular: C14H19N5O3S
• Molecular Mass: 337.39736
• Monoisotopic Mass: 337.12086049
• SMILES: c1(n2c(nc1C)nccc2)C(=O)N1CCN(S(=O)(=O)C)CCC1
• Canonical SMILES: Cc1nc2n(c1C(=O)N1CCCN(CC1)S(=O)(=O)C)cccn2
• InChI: InChI=1S/C14H19N5O3S/c1-11-12(19-8-3-5-15-14(19)16-11)13(20)17-6-4-7-18(10-9-17)23(2,21)22/h3,5,8H,4,6-7,9-10H2,1-2H3
• InChIKey: NXJWMHDCZRWIMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.2144046
• LogD (pH = 7.4): -2.21433
• Log P: -2.214329
• Molar Refractivity: 86.9181 cm^3
• Polarizability: 32.757812 Å^3
• Polar Surface Area: 87.88 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.44
• LOG S: -2.6
• Polar Surface Area: 87.88 Å^2
• Rotatable Bonds: 1