2-methyl-6-(propan-2-yl)-N-[1-(pyridin-3-ylmethyl)piperidin-3-yl]pyrimidin-4-amine

• ChemBase ID: 472246
• Molecular Formular: C19H27N5
• Molecular Mass: 325.45118
• Monoisotopic Mass: 325.22664589
• SMILES: c1(nc(nc(c1)C(C)C)C)NC1CN(Cc2cnccc2)CCC1
• Canonical SMILES: Cc1nc(NC2CCCN(C2)Cc2cccnc2)cc(n1)C(C)C
• InChI: InChI=1S/C19H27N5/c1-14(2)18-10-19(22-15(3)21-18)23-17-7-5-9-24(13-17)12-16-6-4-8-20-11-16/h4,6,8,10-11,14,17H,5,7,9,12-13H2,1-3H3,(H,21,22,23)
• InChIKey: JASJBBNJHXACNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-(propan-2-yl)-N-[1-(pyridin-3-ylmethyl)piperidin-3-yl]pyrimidin-4-amine
• IUPAC Traditional name: 6-isopropyl-2-methyl-N-[1-(pyridin-3-ylmethyl)piperidin-3-yl]pyrimidin-4-amine
• Synonyms: 6-isopropyl-2-methyl-N-[1-(pyridin-3-ylmethyl)piperidin-3-yl]pyrimidin-4-amine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1
• Log P: 3.47
• LOG S: -2.23

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 19.42066
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.28072134
• LogD (pH = 7.4): 2.3474798
• Log P: 3.052795
• Molar Refractivity: 99.3329 cm^3
• Polarizability: 37.430885 Å^3
• Polar Surface Area: 53.94 Å^2