5-[4-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-4-phenylpyrimidin-2-amine

• ChemBase ID: 704902
• Molecular Formular: C20H22N6O
• Molecular Mass: 362.42828
• Monoisotopic Mass: 362.18550935
• SMILES: c1(C(=O)N2CCC(c3n(ccn3)C)CC2)c(nc(nc1)N)c1ccccc1
• Canonical SMILES: Nc1ncc(c(n1)c1ccccc1)C(=O)N1CCC(CC1)c1nccn1C
• InChI: InChI=1S/C20H22N6O/c1-25-12-9-22-18(25)15-7-10-26(11-8-15)19(27)16-13-23-20(21)24-17(16)14-5-3-2-4-6-14/h2-6,9,12-13,15H,7-8,10-11H2,1H3,(H2,21,23,24)
• InChIKey: CRWCNNKAPFPIBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-4-phenylpyrimidin-2-amine
• IUPAC Traditional name: 5-[4-(1-methylimidazol-2-yl)piperidine-1-carbonyl]-4-phenylpyrimidin-2-amine
• Synonyms: 5-{[4-(1-methyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-4-phenyl-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.807273
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0315156
• LogD (pH = 7.4): 1.6959876
• Log P: 1.7286366
• Molar Refractivity: 105.0931 cm^3
• Polarizability: 40.11324 Å^3
• Polar Surface Area: 89.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.29
• LOG S: -3.4
• Polar Surface Area: 89.93 Å^2
• Rotatable Bonds: 3