5-(6-aminopyridin-3-yl)-4-(4-methylphenyl)-N-[2-(pyrrolidin-1-yl)ethyl]pyrimidin-2-amine

• ChemBase ID: 692314
• Molecular Formular: C22H26N6
• Molecular Mass: 374.48204
• Monoisotopic Mass: 374.22189486
• SMILES: c1(c(cnc(n1)NCCN1CCCC1)c1cnc(N)cc1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1nc(NCCN2CCCC2)ncc1c1ccc(nc1)N
• InChI: InChI=1S/C22H26N6/c1-16-4-6-17(7-5-16)21-19(18-8-9-20(23)25-14-18)15-26-22(27-21)24-10-13-28-11-2-3-12-28/h4-9,14-15H,2-3,10-13H2,1H3,(H2,23,25)(H,24,26,27)
• InChIKey: MGLBMPYWVNRECY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(6-aminopyridin-3-yl)-4-(4-methylphenyl)-N-[2-(pyrrolidin-1-yl)ethyl]pyrimidin-2-amine
• IUPAC Traditional name: 5-(6-aminopyridin-3-yl)-4-(4-methylphenyl)-N-[2-(pyrrolidin-1-yl)ethyl]pyrimidin-2-amine
• Synonyms: 5-(6-aminopyridin-3-yl)-4-(4-methylphenyl)-N-(2-pyrrolidin-1-ylethyl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.34468
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.35130733
• LogD (pH = 7.4): 2.0054119
• Log P: 3.3673232
• Molar Refractivity: 116.2208 cm^3
• Polarizability: 45.522602 Å^3
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.65
• LOG S: -4.04
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 6