N-[phenyl(pyridin-4-yl)methyl]-2-[(propan-2-yl)amino]pyrimidine-5-carboxamide

• ChemBase ID: 692598
• Molecular Formular: C20H21N5O
• Molecular Mass: 347.41364
• Monoisotopic Mass: 347.17461032
• SMILES: N(C(=O)c1cnc(nc1)NC(C)C)C(c1ccncc1)c1ccccc1
• Canonical SMILES: CC(Nc1ncc(cn1)C(=O)NC(c1ccncc1)c1ccccc1)C
• InChI: InChI=1S/C20H21N5O/c1-14(2)24-20-22-12-17(13-23-20)19(26)25-18(15-6-4-3-5-7-15)16-8-10-21-11-9-16/h3-14,18H,1-2H3,(H,25,26)(H,22,23,24)
• InChIKey: QWQCUJBQLJGEAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[phenyl(pyridin-4-yl)methyl]-2-[(propan-2-yl)amino]pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-(isopropylamino)-N-[phenyl(pyridin-4-yl)methyl]pyrimidine-5-carboxamide
• Synonyms: 2-(isopropylamino)-N-[phenyl(pyridin-4-yl)methyl]pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.698991
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.2336755
• LogD (pH = 7.4): 2.338476
• Log P: 2.3400397
• Molar Refractivity: 102.7431 cm^3
• Polarizability: 38.160812 Å^3
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.37
• LOG S: -2.46
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 6