4-cyclopentyl-N-[1-(3-methylpyridin-2-yl)propan-2-yl]pyrimidin-2-amine

• ChemBase ID: 573288
• Molecular Formular: C18H24N4
• Molecular Mass: 296.40996
• Monoisotopic Mass: 296.20009679
• SMILES: c1(nc(C2CCCC2)ccn1)NC(Cc1ncccc1C)C
• Canonical SMILES: CC(Cc1ncccc1C)Nc1nccc(n1)C1CCCC1
• InChI: InChI=1S/C18H24N4/c1-13-6-5-10-19-17(13)12-14(2)21-18-20-11-9-16(22-18)15-7-3-4-8-15/h5-6,9-11,14-15H,3-4,7-8,12H2,1-2H3,(H,20,21,22)
• InChIKey: MIZDUAPPJHOXPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyclopentyl-N-[1-(3-methylpyridin-2-yl)propan-2-yl]pyrimidin-2-amine
• IUPAC Traditional name: 4-cyclopentyl-N-[1-(3-methylpyridin-2-yl)propan-2-yl]pyrimidin-2-amine
• Synonyms: 4-cyclopentyl-N-[1-methyl-2-(3-methylpyridin-2-yl)ethyl]pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.256731
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2673402
• LogD (pH = 7.4): 3.7451158
• Log P: 3.756885
• Molar Refractivity: 90.1477 cm^3
• Polarizability: 33.991245 Å^3
• Polar Surface Area: 50.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.68
• LOG S: -3.21
• Polar Surface Area: 50.7 Å^2
• Rotatable Bonds: 5