N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-4-(4-methylphenyl)-5-(pyridin-4-yl)pyrimidin-2-amine

• ChemBase ID: 393005
• Molecular Formular: C23H22N6
• Molecular Mass: 382.46098
• Monoisotopic Mass: 382.19059473
• SMILES: c1(c(cnc(n1)NCc1n[nH]c(c1)C1CC1)c1ccncc1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1nc(NCc2n[nH]c(c2)C2CC2)ncc1c1ccncc1
• InChI: InChI=1S/C23H22N6/c1-15-2-4-18(5-3-15)22-20(16-8-10-24-11-9-16)14-26-23(27-22)25-13-19-12-21(29-28-19)17-6-7-17/h2-5,8-12,14,17H,6-7,13H2,1H3,(H,28,29)(H,25,26,27)
• InChIKey: LSYMXUACUSCMFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-4-(4-methylphenyl)-5-(pyridin-4-yl)pyrimidin-2-amine
• IUPAC Traditional name: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-4-(4-methylphenyl)-5-(pyridin-4-yl)pyrimidin-2-amine
• Synonyms: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-4-(4-methylphenyl)-5-pyridin-4-ylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.725143
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.8614004
• LogD (pH = 7.4): 3.9101455
• Log P: 3.9108093
• Molar Refractivity: 115.7677 cm^3
• Polarizability: 45.47355 Å^3
• Polar Surface Area: 79.38 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: 3.28
• LOG S: -4.79
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 6