1-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]-4-(pyrimidin-2-yl)-1,4-diazepane

• ChemBase ID: 568479
• Molecular Formular: C16H22N6O
• Molecular Mass: 314.38548
• Monoisotopic Mass: 314.18550935
• SMILES: c1(C(=O)N2CCN(c3ncccn3)CCC2)cn(nc1)C(C)C
• Canonical SMILES: CC(n1ncc(c1)C(=O)N1CCCN(CC1)c1ncccn1)C
• InChI: InChI=1S/C16H22N6O/c1-13(2)22-12-14(11-19-22)15(23)20-7-4-8-21(10-9-20)16-17-5-3-6-18-16/h3,5-6,11-13H,4,7-10H2,1-2H3
• InChIKey: LBBATWNSSFUGQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]-4-(pyrimidin-2-yl)-1,4-diazepane
• IUPAC Traditional name: 1-(1-isopropylpyrazole-4-carbonyl)-4-(pyrimidin-2-yl)-1,4-diazepane
• Synonyms: 1-[(1-isopropyl-1H-pyrazol-4-yl)carbonyl]-4-(2-pyrimidinyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.0237615
• LogD (pH = 7.4): 1.0259287
• Log P: 1.0259565
• Molar Refractivity: 101.0249 cm^3
• Polarizability: 32.86637 Å^3
• Polar Surface Area: 67.15 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: 0.71
• LOG S: -2.1
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 3