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

• ChemBase ID: 406071
• Molecular Formular: C16H28N4
• Molecular Mass: 276.42032
• Monoisotopic Mass: 276.23139692
• SMILES: N1(C(CN(Cc2ncc[nH]2)CCC1)C(C)C)CC1CC1
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)Cc1ncc[nH]1)C
• InChI: InChI=1S/C16H28N4/c1-13(2)15-11-19(12-16-17-6-7-18-16)8-3-9-20(15)10-14-4-5-14/h6-7,13-15H,3-5,8-12H2,1-2H3,(H,17,18)
• InChIKey: WHFGOTVOWTWDNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.621653
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.143408
• LogD (pH = 7.4): -1.0986179
• Log P: 1.8610659
• Molar Refractivity: 83.1544 cm^3
• Polarizability: 32.68798 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: 2.18
• LOG S: -2.07
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 5