4-(3-methyl-1-propyl-1H-pyrazol-4-yl)-N-[(5-phenyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-amine

• ChemBase ID: 439954
• Molecular Formular: C21H23N7
• Molecular Mass: 373.45422
• Monoisotopic Mass: 373.20149377
• SMILES: c1(c(nn(c1)CCC)C)c1nc(ncc1)NCc1n[nH]c(c1)c1ccccc1
• Canonical SMILES: CCCn1nc(c(c1)c1ccnc(n1)NCc1n[nH]c(c1)c1ccccc1)C
• InChI: InChI=1S/C21H23N7/c1-3-11-28-14-18(15(2)27-28)19-9-10-22-21(24-19)23-13-17-12-20(26-25-17)16-7-5-4-6-8-16/h4-10,12,14H,3,11,13H2,1-2H3,(H,25,26)(H,22,23,24)
• InChIKey: WXFVUQSGKFDDTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-methyl-1-propyl-1H-pyrazol-4-yl)-N-[(5-phenyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-amine
• IUPAC Traditional name: 4-(3-methyl-1-propylpyrazol-4-yl)-N-[(5-phenyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-amine
• Synonyms: 4-(3-methyl-1-propyl-1H-pyrazol-4-yl)-N-[(5-phenyl-1H-pyrazol-3-yl)methyl]-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.514922
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.3480687
• LogD (pH = 7.4): 3.3502307
• Log P: 3.3502913
• Molar Refractivity: 123.1853 cm^3
• Polarizability: 43.879013 Å^3
• Polar Surface Area: 84.31 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.59
• LOG S: -4.99
• Polar Surface Area: 84.31 Å^2
• Rotatable Bonds: 7