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

• ChemBase ID: 386800
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: c1(c(nn(c1C)C)C)c1nc(ncc1)NCCc1c(c(OC)ccc1)OC
• Canonical SMILES: COc1cccc(c1OC)CCNc1nccc(n1)c1c(C)nn(c1C)C
• InChI: InChI=1S/C20H25N5O2/c1-13-18(14(2)25(3)24-13)16-10-12-22-20(23-16)21-11-9-15-7-6-8-17(26-4)19(15)27-5/h6-8,10,12H,9,11H2,1-5H3,(H,21,22,23)
• InChIKey: DXWHBONDERSNHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.61
• LOG S: -4.11
• Polar Surface Area: 74.09 Å^2
• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 1

JChem

• Molar Refractivity: 118.5649 cm^3
• Polarizability: 40.964924 Å^3
• Polar Surface Area: 74.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 15.527618
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.687426
• LogD (pH = 7.4): 2.6909142
• Log P: 2.6909587