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

• ChemBase ID: 780000
• Molecular Formular: C16H21N5O2
• Molecular Mass: 315.37024
• Monoisotopic Mass: 315.16952494
• SMILES: c1(noc(c1)CCC)C(=O)N1CCC(Nc2ncccn2)CC1
• Canonical SMILES: CCCc1onc(c1)C(=O)N1CCC(CC1)Nc1ncccn1
• InChI: InChI=1S/C16H21N5O2/c1-2-4-13-11-14(20-23-13)15(22)21-9-5-12(6-10-21)19-16-17-7-3-8-18-16/h3,7-8,11-12H,2,4-6,9-10H2,1H3,(H,17,18,19)
• InChIKey: KUDORFPNVBKFDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.167865
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2229795
• LogD (pH = 7.4): 1.2261816
• Log P: 1.2262226
• Molar Refractivity: 88.5996 cm^3
• Polarizability: 32.074474 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: 0.31
• LOG S: -3.08
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 5