(1s,4s)-4-({cyclopropyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}methyl)cyclohexan-1-amine

• ChemBase ID: 854491
• Molecular Formular: C15H26N4
• Molecular Mass: 262.39374
• Monoisotopic Mass: 262.21574685
• SMILES: c1(n(ccn1)C)CN(C1CC1)C[C@@H]1CC[C@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)CN(C1CC1)Cc1nccn1C
• InChI: InChI=1S/C15H26N4/c1-18-9-8-17-15(18)11-19(14-6-7-14)10-12-2-4-13(16)5-3-12/h8-9,12-14H,2-7,10-11,16H2,1H3/t12-,13+
• InChIKey: NNZUKSMWAROWMD-BETUJISGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1s,4s)-4-({cyclopropyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}methyl)cyclohexan-1-amine
• IUPAC Traditional name: (1s,4s)-4-({cyclopropyl[(1-methylimidazol-2-yl)methyl]amino}methyl)cyclohexan-1-amine
• Synonyms: [(cis-4-aminocyclohexyl)methyl]cyclopropyl[(1-methyl-1H-imidazol-2-yl)methyl]amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.1701446
• LogD (pH = 7.4): -2.2268927
• Log P: 1.1792625
• Molar Refractivity: 78.0624 cm^3
• Polarizability: 30.760765 Å^3
• Polar Surface Area: 47.08 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: 0.82
• LOG S: -0.81
• Polar Surface Area: 47.08 Å^2
• Rotatable Bonds: 5