2-amino-N-[(2,5-dimethylphenyl)(pyridin-3-yl)methyl]-6-methylpyrimidine-4-carboxamide

• ChemBase ID: 675656
• Molecular Formular: C20H21N5O
• Molecular Mass: 347.41364
• Monoisotopic Mass: 347.17461032
• SMILES: N(C(=O)c1nc(nc(c1)C)N)C(c1c(ccc(c1)C)C)c1cnccc1
• Canonical SMILES: Cc1ccc(c(c1)C(c1cccnc1)NC(=O)c1cc(C)nc(n1)N)C
• InChI: InChI=1S/C20H21N5O/c1-12-6-7-13(2)16(9-12)18(15-5-4-8-22-11-15)25-19(26)17-10-14(3)23-20(21)24-17/h4-11,18H,1-3H3,(H,25,26)(H2,21,23,24)
• InChIKey: MFMDERHREHACTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-[(2,5-dimethylphenyl)(pyridin-3-yl)methyl]-6-methylpyrimidine-4-carboxamide
• IUPAC Traditional name: 2-amino-N-[(2,5-dimethylphenyl)(pyridin-3-yl)methyl]-6-methylpyrimidine-4-carboxamide
• Synonyms: 2-amino-N-[(2,5-dimethylphenyl)(pyridin-3-yl)methyl]-6-methylpyrimidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Polarizability: 37.93313 Å^3
• Polar Surface Area: 93.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.16019
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.743858
• LogD (pH = 7.4): 2.8081179
• Log P: 2.809016
• Molar Refractivity: 102.3842 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 93.79 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 2
• Log P: 3.57
• LOG S: -3.48