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

• ChemBase ID: 751229
• Molecular Formular: C20H21N7O
• Molecular Mass: 375.42704
• Monoisotopic Mass: 375.18075833
• SMILES: n1(ncc(c1)c1nc(NCc2c([nH]nc2C)C)ncc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)c1ccnc(n1)NCc1c(C)n[nH]c1C
• InChI: InChI=1S/C20H21N7O/c1-13-16(14(2)26-25-13)11-22-20-21-9-8-17(24-20)15-10-23-27(12-15)18-6-4-5-7-19(18)28-3/h4-10,12H,11H2,1-3H3,(H,25,26)(H,21,22,24)
• InChIKey: CVFPVPUTVIAVER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.306152
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.5172076
• LogD (pH = 7.4): 2.5220492
• Log P: 2.5221112
• Molar Refractivity: 110.4924 cm^3
• Polarizability: 42.004196 Å^3
• Polar Surface Area: 93.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.95
• LOG S: -4.46
• Polar Surface Area: 93.54 Å^2
• Rotatable Bonds: 6