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

• ChemBase ID: 489464
• Molecular Formular: C19H23N5O2
• Molecular Mass: 353.41822
• Monoisotopic Mass: 353.185175
• SMILES: c1(c2nc(ncc2C)NCCc2cc(c(cc2)OC)OC)cn(nc1)C
• Canonical SMILES: COc1cc(CCNc2ncc(c(n2)c2cnn(c2)C)C)ccc1OC
• InChI: InChI=1S/C19H23N5O2/c1-13-10-21-19(23-18(13)15-11-22-24(2)12-15)20-8-7-14-5-6-16(25-3)17(9-14)26-4/h5-6,9-12H,7-8H2,1-4H3,(H,20,21,23)
• InChIKey: WWXHBTVIWWSLKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.261097
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.8718538
• LogD (pH = 7.4): 2.8734283
• Log P: 2.8734486
• Molar Refractivity: 113.8649 cm^3
• Polarizability: 39.203167 Å^3
• Polar Surface Area: 74.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.87
• LOG S: -4.23
• Polar Surface Area: 74.09 Å^2
• Rotatable Bonds: 7