1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-N-[4-(propan-2-yl)phenyl]piperidin-3-amine

• ChemBase ID: 564816
• Molecular Formular: C22H27N5O
• Molecular Mass: 377.48268
• Monoisotopic Mass: 377.22156051
• SMILES: c1(n2c(nc1C)nccc2)C(=O)N1CC(Nc2ccc(cc2)C(C)C)CCC1
• Canonical SMILES: O=C(c1c(C)nc2n1cccn2)N1CCCC(C1)Nc1ccc(cc1)C(C)C
• InChI: InChI=1S/C22H27N5O/c1-15(2)17-7-9-18(10-8-17)25-19-6-4-12-26(14-19)21(28)20-16(3)24-22-23-11-5-13-27(20)22/h5,7-11,13,15,19,25H,4,6,12,14H2,1-3H3
• InChIKey: DAOUUGXLPBQAPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-N-[4-(propan-2-yl)phenyl]piperidin-3-amine
• IUPAC Traditional name: N-(4-isopropylphenyl)-1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}piperidin-3-amine
• Synonyms: N-(4-isopropylphenyl)-1-[(2-methylimidazo[1,2-a]pyrimidin-3-yl)carbonyl]-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.041177
• LogD (pH = 7.4): 2.1403084
• Log P: 2.1417313
• Molar Refractivity: 113.8152 cm^3
• Polarizability: 41.671803 Å^3
• Polar Surface Area: 62.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.0
• LOG S: -6.0
• Polar Surface Area: 62.53 Å^2
• Rotatable Bonds: 3