4-(3-methoxyphenyl)-2-{5-methyl-4-[4-(propan-2-yl)piperazine-1-carbonyl]-1H-pyrazol-1-yl}pyrimidine

• ChemBase ID: 502476
• Molecular Formular: C23H28N6O2
• Molecular Mass: 420.50742
• Monoisotopic Mass: 420.22737417
• SMILES: c1(c(n(c2nc(c3cc(OC)ccc3)ccn2)nc1)C)C(=O)N1CCN(CC1)C(C)C
• Canonical SMILES: COc1cccc(c1)c1ccnc(n1)n1ncc(c1C)C(=O)N1CCN(CC1)C(C)C
• InChI: InChI=1S/C23H28N6O2/c1-16(2)27-10-12-28(13-11-27)22(30)20-15-25-29(17(20)3)23-24-9-8-21(26-23)18-6-5-7-19(14-18)31-4/h5-9,14-16H,10-13H2,1-4H3
• InChIKey: SXZFZGMGFQAPCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-methoxyphenyl)-2-{5-methyl-4-[4-(propan-2-yl)piperazine-1-carbonyl]-1H-pyrazol-1-yl}pyrimidine
• IUPAC Traditional name: 2-[4-(4-isopropylpiperazine-1-carbonyl)-5-methylpyrazol-1-yl]-4-(3-methoxyphenyl)pyrimidine
• Synonyms: 2-{4-[(4-isopropyl-1-piperazinyl)carbonyl]-5-methyl-1H-pyrazol-1-yl}-4-(3-methoxyphenyl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.0445769
• LogD (pH = 7.4): 2.5697072
• Log P: 2.8078008
• Molar Refractivity: 121.4964 cm^3
• Polarizability: 46.71388 Å^3
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.97
• LOG S: -3.29
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 3