N-[(2,3-dimethoxyphenyl)methyl]-4-hydroxy-2-phenylpyrimidine-5-carboxamide

• ChemBase ID: 683231
• Molecular Formular: C20H19N3O4
• Molecular Mass: 365.38256
• Monoisotopic Mass: 365.1375561
• SMILES: n1c(c(C(=O)NCc2c(c(OC)ccc2)OC)cnc1c1ccccc1)O
• Canonical SMILES: COc1c(cccc1OC)CNC(=O)c1cnc(nc1O)c1ccccc1
• InChI: InChI=1S/C20H19N3O4/c1-26-16-10-6-9-14(17(16)27-2)11-22-19(24)15-12-21-18(23-20(15)25)13-7-4-3-5-8-13/h3-10,12H,11H2,1-2H3,(H,22,24)(H,21,23,25)
• InChIKey: BFUCLPZKYHVFFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,3-dimethoxyphenyl)methyl]-4-hydroxy-2-phenylpyrimidine-5-carboxamide
• IUPAC Traditional name: N-[(2,3-dimethoxyphenyl)methyl]-4-hydroxy-2-phenylpyrimidine-5-carboxamide
• Synonyms: N-(2,3-dimethoxybenzyl)-4-hydroxy-2-phenylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.787004
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.7419155
• LogD (pH = 7.4): 3.7417462
• Log P: 3.741919
• Molar Refractivity: 111.9419 cm^3
• Polarizability: 38.73308 Å^3
• Polar Surface Area: 93.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.12
• LOG S: -4.53
• Polar Surface Area: 93.57 Å^2
• Rotatable Bonds: 6