N-ethyl-5-{4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}pyrimidin-2-amine

• ChemBase ID: 590328
• Molecular Formular: C22H26N6O
• Molecular Mass: 390.48144
• Monoisotopic Mass: 390.21680948
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)c2cnc(nc2)NCC)CC1)c1cc(ccc1)C
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CCC(CC1)c1[nH]ncc1c1cccc(c1)C
• InChI: InChI=1S/C22H26N6O/c1-3-23-22-24-12-18(13-25-22)21(29)28-9-7-16(8-10-28)20-19(14-26-27-20)17-6-4-5-15(2)11-17/h4-6,11-14,16H,3,7-10H2,1-2H3,(H,26,27)(H,23,24,25)
• InChIKey: QJSJRCIYTWCKFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-5-{4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}pyrimidin-2-amine
• IUPAC Traditional name: N-ethyl-5-{4-[4-(3-methylphenyl)-2H-pyrazol-3-yl]piperidine-1-carbonyl}pyrimidin-2-amine
• Synonyms: N-ethyl-5-({4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}carbonyl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.251296
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.4340136
• LogD (pH = 7.4): 2.4341652
• Log P: 2.4341674
• Molar Refractivity: 117.0874 cm^3
• Polarizability: 43.791187 Å^3
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.03
• LOG S: -3.78
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 5