N,2-dimethyl-6-(piperidin-3-yl)-N-{[2-(1H-pyrazol-1-yl)phenyl]methyl}pyrimidin-4-amine

• ChemBase ID: 419913
• Molecular Formular: C21H26N6
• Molecular Mass: 362.47134
• Monoisotopic Mass: 362.22189486
• SMILES: c1(nc(nc(c1)C1CNCCC1)C)N(Cc1c(n2nccc2)cccc1)C
• Canonical SMILES: Cc1nc(cc(n1)C1CCCNC1)N(Cc1ccccc1n1cccn1)C
• InChI: InChI=1S/C21H26N6/c1-16-24-19(17-8-5-10-22-14-17)13-21(25-16)26(2)15-18-7-3-4-9-20(18)27-12-6-11-23-27/h3-4,6-7,9,11-13,17,22H,5,8,10,14-15H2,1-2H3
• InChIKey: WFTYCGXSQJELHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,2-dimethyl-6-(piperidin-3-yl)-N-{[2-(1H-pyrazol-1-yl)phenyl]methyl}pyrimidin-4-amine
• IUPAC Traditional name: N,2-dimethyl-6-(piperidin-3-yl)-N-{[2-(pyrazol-1-yl)phenyl]methyl}pyrimidin-4-amine
• Synonyms: N,2-dimethyl-6-piperidin-3-yl-N-[2-(1H-pyrazol-1-yl)benzyl]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.039461255
• LogD (pH = 7.4): 1.1993611
• Log P: 3.4665427
• Molar Refractivity: 109.9322 cm^3
• Polarizability: 41.731724 Å^3
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.98
• LOG S: -3.38
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 5