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

• ChemBase ID: 360190
• Molecular Formular: C20H21N7O
• Molecular Mass: 375.42704
• Monoisotopic Mass: 375.18075833
• SMILES: c1(cn(nc1)c1ccc(cc1)OC)c1nc(N(Cc2n[nH]c(c2)C)C)ncc1
• Canonical SMILES: COc1ccc(cc1)n1ncc(c1)c1ccnc(n1)N(Cc1n[nH]c(c1)C)C
• InChI: InChI=1S/C20H21N7O/c1-14-10-16(25-24-14)13-26(2)20-21-9-8-19(23-20)15-11-22-27(12-15)17-4-6-18(28-3)7-5-17/h4-12H,13H2,1-3H3,(H,24,25)
• InChIKey: NLXGEFLDPRXAPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.482876
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.1059122
• LogD (pH = 7.4): 3.1074588
• Log P: 3.1074786
• Molar Refractivity: 109.6135 cm^3
• Polarizability: 42.07856 Å^3
• Polar Surface Area: 84.75 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.2
• LOG S: -4.67
• Polar Surface Area: 84.75 Å^2
• Rotatable Bonds: 6