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

• ChemBase ID: 375657
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: c1(c(nn(c1C)C)C)c1nc(ncc1)NCc1cc(c(cc1)OC)OCC
• Canonical SMILES: CCOc1cc(CNc2nccc(n2)c2c(C)nn(c2C)C)ccc1OC
• InChI: InChI=1S/C20H25N5O2/c1-6-27-18-11-15(7-8-17(18)26-5)12-22-20-21-10-9-16(23-20)19-13(2)24-25(4)14(19)3/h7-11H,6,12H2,1-5H3,(H,21,22,23)
• InChIKey: CEHSDXGVFCBXJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.518083
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.755809
• LogD (pH = 7.4): 2.7590637
• Log P: 2.7591054
• Molar Refractivity: 118.5585 cm^3
• Polarizability: 41.03815 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: 2.49
• LOG S: -4.0
• Polar Surface Area: 74.09 Å^2
• Rotatable Bonds: 12