2-(dimethylamino)-4-methyl-N-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]pyrimidine-5-carboxamide

• ChemBase ID: 631620
• Molecular Formular: C16H18N8O
• Molecular Mass: 338.36712
• Monoisotopic Mass: 338.16035724
• SMILES: n1(c(nnn1)CNC(=O)c1c(nc(nc1)N(C)C)C)c1ccccc1
• Canonical SMILES: O=C(c1cnc(nc1C)N(C)C)NCc1nnnn1c1ccccc1
• InChI: InChI=1S/C16H18N8O/c1-11-13(9-18-16(19-11)23(2)3)15(25)17-10-14-20-21-22-24(14)12-7-5-4-6-8-12/h4-9H,10H2,1-3H3,(H,17,25)
• InChIKey: YAUNXLMHZUMQHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-4-methyl-N-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-(dimethylamino)-4-methyl-N-[(1-phenyl-1,2,3,4-tetrazol-5-yl)methyl]pyrimidine-5-carboxamide
• Synonyms: 2-(dimethylamino)-4-methyl-N-[(1-phenyl-1H-tetrazol-5-yl)methyl]-5-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.817087
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.87632626
• LogD (pH = 7.4): 0.8773032
• Log P: 0.87731576
• Molar Refractivity: 96.538 cm^3
• Polarizability: 34.752995 Å^3
• Polar Surface Area: 101.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.04
• LOG S: -3.41
• Polar Surface Area: 101.72 Å^2
• Rotatable Bonds: 5