1-(cyclopropylmethyl)-4-(1H-imidazol-4-ylmethyl)-2-(propan-2-yl)-1,4-diazepane

• ChemBase ID: 610810
• Molecular Formular: C16H28N4
• Molecular Mass: 276.42032
• Monoisotopic Mass: 276.23139692
• SMILES: N1(C(CN(Cc2nc[nH]c2)CCC1)C(C)C)CC1CC1
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)Cc1c[nH]cn1)C
• InChI: InChI=1S/C16H28N4/c1-13(2)16-11-19(10-15-8-17-12-18-15)6-3-7-20(16)9-14-4-5-14/h8,12-14,16H,3-7,9-11H2,1-2H3,(H,17,18)
• InChIKey: WCTUDZKNMSXMQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclopropylmethyl)-4-(1H-imidazol-4-ylmethyl)-2-(propan-2-yl)-1,4-diazepane
• IUPAC Traditional name: 1-(cyclopropylmethyl)-4-(1H-imidazol-4-ylmethyl)-2-isopropyl-1,4-diazepane
• Synonyms: 1-(cyclopropylmethyl)-4-(1H-imidazol-4-ylmethyl)-2-isopropyl-1,4-diazepane

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.910455
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1376996
• LogD (pH = 7.4): -1.1236482
• Log P: 1.8693713
• Molar Refractivity: 83.3052 cm^3
• Polarizability: 32.687172 Å^3
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.56
• LOG S: -1.54
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 5