N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-4-(4-methylphenyl)-5-(pyridin-4-yl)pyrimidin-2-amine

• ChemBase ID: 462405
• Molecular Formular: C23H22N6
• Molecular Mass: 382.46098
• Monoisotopic Mass: 382.19059473
• SMILES: n1[nH]c2c(c1CNc1nc(c(cn1)c1ccncc1)c1ccc(cc1)C)CCC2
• Canonical SMILES: Cc1ccc(cc1)c1nc(ncc1c1ccncc1)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C23H22N6/c1-15-5-7-17(8-6-15)22-19(16-9-11-24-12-10-16)13-25-23(27-22)26-14-21-18-3-2-4-20(18)28-29-21/h5-13H,2-4,14H2,1H3,(H,28,29)(H,25,26,27)
• InChIKey: YZNNNUACIAOGQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-4-(4-methylphenyl)-5-(pyridin-4-yl)pyrimidin-2-amine
• IUPAC Traditional name: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-4-(4-methylphenyl)-5-(pyridin-4-yl)pyrimidin-2-amine
• Synonyms: 4-(4-methylphenyl)-5-pyridin-4-yl-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.960669
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.0098605
• LogD (pH = 7.4): 4.058594
• Log P: 4.059258
• Molar Refractivity: 116.3373 cm^3
• Polarizability: 45.392357 Å^3
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.12
• LOG S: -4.66
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 5