N-({1-[2-(morpholin-4-yl)ethyl]-1H-pyrazol-4-yl}methyl)adamantan-2-amine

• ChemBase ID: 695194
• Molecular Formular: C20H32N4O
• Molecular Mass: 344.49428
• Monoisotopic Mass: 344.25761166
• SMILES: n1n(cc(c1)CNC1C2CC3CC1CC(C2)C3)CCN1CCOCC1
• Canonical SMILES: O1CCN(CC1)CCn1ncc(c1)CNC1C2CC3CC1CC(C2)C3
• InChI: InChI=1S/C20H32N4O/c1(23-3-5-25-6-4-23)2-24-14-17(13-22-24)12-21-20-18-8-15-7-16(10-18)11-19(20)9-15/h13-16,18-21H,1-12H2
• InChIKey: QJXDFOMVBRFHSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[2-(morpholin-4-yl)ethyl]-1H-pyrazol-4-yl}methyl)adamantan-2-amine
• IUPAC Traditional name: N-({1-[2-(morpholin-4-yl)ethyl]pyrazol-4-yl}methyl)adamantan-2-amine
• Synonyms: 2-adamantyl{[1-(2-morpholin-4-ylethyl)-1H-pyrazol-4-yl]methyl}amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.440684
• LogD (pH = 7.4): -0.5195214
• Log P: 1.9354013
• Molar Refractivity: 110.7532 cm^3
• Polarizability: 39.188984 Å^3
• Polar Surface Area: 42.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.25
• LOG S: -2.62
• Polar Surface Area: 42.32 Å^2
• Rotatable Bonds: 6