(1s,4s)-4-({methyl[3-(1-methyl-1H-pyrazol-4-yl)propyl]amino}methyl)cyclohexan-1-amine

• ChemBase ID: 756210
• Molecular Formular: C15H28N4
• Molecular Mass: 264.40962
• Monoisotopic Mass: 264.23139692
• SMILES: n1n(cc(c1)CCCN(C[C@@H]1CC[C@H](N)CC1)C)C
• Canonical SMILES: CN(C[C@@H]1CC[C@@H](CC1)N)CCCc1cnn(c1)C
• InChI: InChI=1S/C15H28N4/c1-18(11-13-5-7-15(16)8-6-13)9-3-4-14-10-17-19(2)12-14/h10,12-13,15H,3-9,11,16H2,1-2H3/t13-,15+
• InChIKey: KRQLEWHOVRRIKK-OTVXOJSOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1s,4s)-4-({methyl[3-(1-methyl-1H-pyrazol-4-yl)propyl]amino}methyl)cyclohexan-1-amine
• IUPAC Traditional name: (1s,4s)-4-({methyl[3-(1-methylpyrazol-4-yl)propyl]amino}methyl)cyclohexan-1-amine
• Synonyms: [(cis-4-aminocyclohexyl)methyl]methyl[3-(1-methyl-1H-pyrazol-4-yl)propyl]amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.810558
• LogD (pH = 7.4): -3.831049
• Log P: 1.6964154
• Molar Refractivity: 91.9321 cm^3
• Polarizability: 31.4117 Å^3
• Polar Surface Area: 47.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.28
• LOG S: -1.21
• Polar Surface Area: 47.08 Å^2
• Rotatable Bonds: 6