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

• ChemBase ID: 358107
• Molecular Formular: C23H22N6
• Molecular Mass: 382.46098
• Monoisotopic Mass: 382.19059473
• SMILES: c1(c(cnc(n1)NCCc1cnccc1)c1cnc(N)cc1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1nc(NCCc2cccnc2)ncc1c1ccc(nc1)N
• InChI: InChI=1S/C23H22N6/c1-16-4-6-18(7-5-16)22-20(19-8-9-21(24)27-14-19)15-28-23(29-22)26-12-10-17-3-2-11-25-13-17/h2-9,11,13-15H,10,12H2,1H3,(H2,24,27)(H,26,28,29)
• InChIKey: CTNHWGTWOACVSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.77637
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.7851624
• LogD (pH = 7.4): 3.7095697
• Log P: 3.738343
• Molar Refractivity: 117.8714 cm^3
• Polarizability: 45.977604 Å^3
• Polar Surface Area: 89.61 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: 3.38
• LOG S: -3.58
• Polar Surface Area: 89.61 Å^2
• Rotatable Bonds: 6