1-(cyclohexylmethyl)-N-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}piperidin-3-amine

• ChemBase ID: 778000
• Molecular Formular: C18H27N5O
• Molecular Mass: 329.43988
• Monoisotopic Mass: 329.22156051
• SMILES: c1(c2c(onc2C)ncn1)NC1CN(CC2CCCCC2)CCC1
• Canonical SMILES: Cc1noc2c1c(ncn2)NC1CCCN(C1)CC1CCCCC1
• InChI: InChI=1S/C18H27N5O/c1-13-16-17(19-12-20-18(16)24-22-13)21-15-8-5-9-23(11-15)10-14-6-3-2-4-7-14/h12,14-15H,2-11H2,1H3,(H,19,20,21)
• InChIKey: LCDBRHMDYZDYAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclohexylmethyl)-N-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}piperidin-3-amine
• IUPAC Traditional name: 1-(cyclohexylmethyl)-N-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}piperidin-3-amine
• Synonyms: N-[1-(cyclohexylmethyl)-3-piperidinyl]-3-methylisoxazolo[5,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.240805
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.79519236
• LogD (pH = 7.4): 0.46671668
• Log P: 2.597719
• Molar Refractivity: 96.5187 cm^3
• Polarizability: 36.45515 Å^3
• Polar Surface Area: 67.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.4
• LOG S: -3.5
• Polar Surface Area: 67.08 Å^2
• Rotatable Bonds: 4