N-cyclopropyl-N-[(3-hydroxyphenyl)methyl]-2-methyl-4-phenylpyrimidine-5-carboxamide

• ChemBase ID: 495603
• Molecular Formular: C22H21N3O2
• Molecular Mass: 359.42104
• Monoisotopic Mass: 359.16337693
• SMILES: c1(C(=O)N(C2CC2)Cc2cc(O)ccc2)c(nc(nc1)C)c1ccccc1
• Canonical SMILES: Cc1ncc(c(n1)c1ccccc1)C(=O)N(C1CC1)Cc1cccc(c1)O
• InChI: InChI=1S/C22H21N3O2/c1-15-23-13-20(21(24-15)17-7-3-2-4-8-17)22(27)25(18-10-11-18)14-16-6-5-9-19(26)12-16/h2-9,12-13,18,26H,10-11,14H2,1H3
• InChIKey: BRGZAJWIVHNYRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-N-[(3-hydroxyphenyl)methyl]-2-methyl-4-phenylpyrimidine-5-carboxamide
• IUPAC Traditional name: N-cyclopropyl-N-[(3-hydroxyphenyl)methyl]-2-methyl-4-phenylpyrimidine-5-carboxamide
• Synonyms: N-cyclopropyl-N-(3-hydroxybenzyl)-2-methyl-4-phenylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.414611
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7295973
• LogD (pH = 7.4): 3.7256467
• Log P: 3.729811
• Molar Refractivity: 104.7874 cm^3
• Polarizability: 40.940216 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.72
• LOG S: -2.71
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 5