[(2-cyclohexylpyrimidin-5-yl)methyl][1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]methylamine

• ChemBase ID: 849999
• Molecular Formular: C19H29N5
• Molecular Mass: 327.46706
• Monoisotopic Mass: 327.24229595
• SMILES: c1(c([nH]nc1C)C)C(N(Cc1cnc(nc1)C1CCCCC1)C)C
• Canonical SMILES: CN(C(c1c(C)n[nH]c1C)C)Cc1cnc(nc1)C1CCCCC1
• InChI: InChI=1S/C19H29N5/c1-13-18(14(2)23-22-13)15(3)24(4)12-16-10-20-19(21-11-16)17-8-6-5-7-9-17/h10-11,15,17H,5-9,12H2,1-4H3,(H,22,23)
• InChIKey: BOFWUBLIJVBPHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-cyclohexylpyrimidin-5-yl)methyl][1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]methylamine
• IUPAC Traditional name: [(2-cyclohexylpyrimidin-5-yl)methyl][1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]methylamine
• Synonyms: N-[(2-cyclohexylpyrimidin-5-yl)methyl]-1-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methylethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.016449
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3676881
• LogD (pH = 7.4): 2.9636238
• Log P: 3.2633464
• Molar Refractivity: 99.5516 cm^3
• Polarizability: 37.597187 Å^3
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.01
• LOG S: -3.15
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 5