4-[4-(2-chlorophenyl)piperidin-4-yl]-N-(1,2-oxazol-3-ylmethyl)pyrimidin-2-amine

• ChemBase ID: 691780
• Molecular Formular: C19H20ClN5O
• Molecular Mass: 369.848
• Monoisotopic Mass: 369.13563797
• SMILES: C1(c2nc(ncc2)NCc2nocc2)(c2c(Cl)cccc2)CCNCC1
• Canonical SMILES: Clc1ccccc1C1(CCNCC1)c1ccnc(n1)NCc1ccon1
• InChI: InChI=1S/C19H20ClN5O/c20-16-4-2-1-3-15(16)19(7-10-21-11-8-19)17-5-9-22-18(24-17)23-13-14-6-12-26-25-14/h1-6,9,12,21H,7-8,10-11,13H2,(H,22,23,24)
• InChIKey: BSIFVAOCJLWUHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(2-chlorophenyl)piperidin-4-yl]-N-(1,2-oxazol-3-ylmethyl)pyrimidin-2-amine
• IUPAC Traditional name: 4-[4-(2-chlorophenyl)piperidin-4-yl]-N-(1,2-oxazol-3-ylmethyl)pyrimidin-2-amine
• Synonyms: 4-[4-(2-chlorophenyl)-4-piperidinyl]-N-(3-isoxazolylmethyl)-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.92747
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.3133429
• LogD (pH = 7.4): 0.4913122
• Log P: 2.900601
• Molar Refractivity: 113.3128 cm^3
• Polarizability: 38.490673 Å^3
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.0
• LOG S: -2.6
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 5