4-(2-methylpropyl)-6-[2-(pyridin-2-yl)piperidine-1-carbonyl]pyrimidin-2-amine

• ChemBase ID: 402707
• Molecular Formular: C19H25N5O
• Molecular Mass: 339.4347
• Monoisotopic Mass: 339.20591045
• SMILES: N1(C(=O)c2nc(nc(c2)CC(C)C)N)C(c2ncccc2)CCCC1
• Canonical SMILES: CC(Cc1nc(N)nc(c1)C(=O)N1CCCCC1c1ccccn1)C
• InChI: InChI=1S/C19H25N5O/c1-13(2)11-14-12-16(23-19(20)22-14)18(25)24-10-6-4-8-17(24)15-7-3-5-9-21-15/h3,5,7,9,12-13,17H,4,6,8,10-11H2,1-2H3,(H2,20,22,23)
• InChIKey: QWRNOPQUPUYNOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methylpropyl)-6-[2-(pyridin-2-yl)piperidine-1-carbonyl]pyrimidin-2-amine
• IUPAC Traditional name: 4-(2-methylpropyl)-6-[2-(pyridin-2-yl)piperidine-1-carbonyl]pyrimidin-2-amine
• Synonyms: 4-isobutyl-6-[(2-pyridin-2-ylpiperidin-1-yl)carbonyl]pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.142282
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7827077
• LogD (pH = 7.4): 2.7973373
• Log P: 2.797527
• Molar Refractivity: 98.0573 cm^3
• Polarizability: 36.979675 Å^3
• Polar Surface Area: 85.0 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: 2.08
• LOG S: -2.15
• Polar Surface Area: 85.0 Å^2
• Rotatable Bonds: 4