methyl 6-[methyl(quinolin-5-ylmethyl)amino]pyrimidine-4-carboxylate

• ChemBase ID: 595817
• Molecular Formular: C17H16N4O2
• Molecular Mass: 308.33454
• Monoisotopic Mass: 308.12732577
• SMILES: c1(cc(C(=O)OC)ncn1)N(Cc1c2c(nccc2)ccc1)C
• Canonical SMILES: COC(=O)c1ncnc(c1)N(Cc1cccc2c1cccn2)C
• InChI: InChI=1S/C17H16N4O2/c1-21(16-9-15(17(22)23-2)19-11-20-16)10-12-5-3-7-14-13(12)6-4-8-18-14/h3-9,11H,10H2,1-2H3
• InChIKey: BLLONVYJAXRJPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-[methyl(quinolin-5-ylmethyl)amino]pyrimidine-4-carboxylate
• IUPAC Traditional name: methyl 6-[methyl(quinolin-5-ylmethyl)amino]pyrimidine-4-carboxylate
• Synonyms: methyl 6-[methyl(5-quinolinylmethyl)amino]-4-pyrimidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.8052378
• LogD (pH = 7.4): 2.8234544
• Log P: 2.8236918
• Molar Refractivity: 87.6516 cm^3
• Polarizability: 33.990948 Å^3
• Polar Surface Area: 68.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.43
• LOG S: -3.52
• Polar Surface Area: 68.21 Å^2
• Rotatable Bonds: 5