N-[2-(azepan-1-yl)-2-phenylethyl]-4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-amine

• ChemBase ID: 389747
• Molecular Formular: C22H28N6
• Molecular Mass: 376.49792
• Monoisotopic Mass: 376.23754493
• SMILES: c1(cn(nc1)C)c1nc(ncc1)NCC(N1CCCCCC1)c1ccccc1
• Canonical SMILES: Cn1ncc(c1)c1ccnc(n1)NCC(c1ccccc1)N1CCCCCC1
• InChI: InChI=1S/C22H28N6/c1-27-17-19(15-25-27)20-11-12-23-22(26-20)24-16-21(18-9-5-4-6-10-18)28-13-7-2-3-8-14-28/h4-6,9-12,15,17,21H,2-3,7-8,13-14,16H2,1H3,(H,23,24,26)
• InChIKey: GXISLGDTGRABAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(azepan-1-yl)-2-phenylethyl]-4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-amine
• IUPAC Traditional name: N-[2-(azepan-1-yl)-2-phenylethyl]-4-(1-methylpyrazol-4-yl)pyrimidin-2-amine
• Synonyms: N-(2-azepan-1-yl-2-phenylethyl)-4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.807512
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.41697648
• LogD (pH = 7.4): 1.8102889
• Log P: 3.7600548
• Molar Refractivity: 125.5746 cm^3
• Polarizability: 44.36448 Å^3
• Polar Surface Area: 58.87 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: 4.42
• LOG S: -4.71
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 6