1-cyclobutanecarbonyl-4-(5,6-dimethylpyrimidin-4-yl)-1,4-diazepane

• ChemBase ID: 689659
• Molecular Formular: C16H24N4O
• Molecular Mass: 288.38796
• Monoisotopic Mass: 288.19501141
• SMILES: c1(c(c(ncn1)C)C)N1CCN(C(=O)C2CCC2)CCC1
• Canonical SMILES: O=C(C1CCC1)N1CCCN(CC1)c1ncnc(c1C)C
• InChI: InChI=1S/C16H24N4O/c1-12-13(2)17-11-18-15(12)19-7-4-8-20(10-9-19)16(21)14-5-3-6-14/h11,14H,3-10H2,1-2H3
• InChIKey: SPSGQIKMNZZQJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclobutanecarbonyl-4-(5,6-dimethylpyrimidin-4-yl)-1,4-diazepane
• IUPAC Traditional name: 1-cyclobutanecarbonyl-4-(5,6-dimethylpyrimidin-4-yl)-1,4-diazepane
• Synonyms: 1-(cyclobutylcarbonyl)-4-(5,6-dimethylpyrimidin-4-yl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2873844
• LogD (pH = 7.4): 1.7446679
• Log P: 1.7553669
• Molar Refractivity: 84.284 cm^3
• Polarizability: 31.373718 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.48
• LOG S: -3.06
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2