N-{1-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]piperidin-4-yl}pyrimidin-2-amine

• ChemBase ID: 436556
• Molecular Formular: C17H23N5O2
• Molecular Mass: 329.39682
• Monoisotopic Mass: 329.185175
• SMILES: c1(C(=O)N2CCC(Nc3ncccn3)CC2)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)N1CCC(CC1)Nc1ncccn1)C
• InChI: InChI=1S/C17H23N5O2/c1-12(2)10-14-11-15(24-21-14)16(23)22-8-4-13(5-9-22)20-17-18-6-3-7-19-17/h3,6-7,11-13H,4-5,8-10H2,1-2H3,(H,18,19,20)
• InChIKey: NVDIFSXGIMAMNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]piperidin-4-yl}pyrimidin-2-amine
• IUPAC Traditional name: N-{1-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]piperidin-4-yl}pyrimidin-2-amine
• Synonyms: N-{1-[(3-isobutyl-5-isoxazolyl)carbonyl]-4-piperidinyl}-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.167864
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1539711
• LogD (pH = 7.4): 1.1571738
• Log P: 1.1572148
• Molar Refractivity: 92.9424 cm^3
• Polarizability: 33.904583 Å^3
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.46
• LOG S: -2.0
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 5