4-(propan-2-yl)-6-(3-{[4-(propan-2-yl)phenyl]amino}piperidine-1-carbonyl)pyrimidin-2-amine

• ChemBase ID: 428773
• Molecular Formular: C22H31N5O
• Molecular Mass: 381.51444
• Monoisotopic Mass: 381.25286064
• SMILES: c1(C(=O)N2CC(Nc3ccc(cc3)C(C)C)CCC2)nc(nc(c1)C(C)C)N
• Canonical SMILES: Nc1nc(cc(n1)C(=O)N1CCCC(C1)Nc1ccc(cc1)C(C)C)C(C)C
• InChI: InChI=1S/C22H31N5O/c1-14(2)16-7-9-17(10-8-16)24-18-6-5-11-27(13-18)21(28)20-12-19(15(3)4)25-22(23)26-20/h7-10,12,14-15,18,24H,5-6,11,13H2,1-4H3,(H2,23,25,26)
• InChIKey: OJEQWKFMLDPLDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(propan-2-yl)-6-(3-{[4-(propan-2-yl)phenyl]amino}piperidine-1-carbonyl)pyrimidin-2-amine
• IUPAC Traditional name: 4-isopropyl-6-{3-[(4-isopropylphenyl)amino]piperidine-1-carbonyl}pyrimidin-2-amine
• Synonyms: 4-isopropyl-6-({3-[(4-isopropylphenyl)amino]-1-piperidinyl}carbonyl)-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.131147
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.8424647
• LogD (pH = 7.4): 3.9419756
• Log P: 3.9434032
• Molar Refractivity: 115.3462 cm^3
• Polarizability: 42.623615 Å^3
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.8
• LOG S: -5.58
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 3