2-amino-4-phenyl-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]pyrimidine-5-carboxamide

• ChemBase ID: 650507
• Molecular Formular: C19H21N7O
• Molecular Mass: 363.41634
• Monoisotopic Mass: 363.18075833
• SMILES: c1(C(=O)N[C@@H]2CC[C@@H](n3cnnc3)CC2)c(nc(nc1)N)c1ccccc1
• Canonical SMILES: Nc1ncc(c(n1)c1ccccc1)C(=O)N[C@@H]1CC[C@H](CC1)n1cnnc1
• InChI: InChI=1S/C19H21N7O/c20-19-21-10-16(17(25-19)13-4-2-1-3-5-13)18(27)24-14-6-8-15(9-7-14)26-11-22-23-12-26/h1-5,10-12,14-15H,6-9H2,(H,24,27)(H2,20,21,25)/t14-,15-
• InChIKey: FNORYTZVWMSOKZ-SHTZXODSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-phenyl-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-amino-4-phenyl-N-[(1r,4r)-4-(1,2,4-triazol-4-yl)cyclohexyl]pyrimidine-5-carboxamide
• Synonyms: 2-amino-4-phenyl-N-[trans-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.634938
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.0545983
• LogD (pH = 7.4): 1.0560976
• Log P: 1.0561168
• Molar Refractivity: 104.6561 cm^3
• Polarizability: 39.235374 Å^3
• Polar Surface Area: 111.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.78
• LOG S: -2.52
• Polar Surface Area: 111.61 Å^2
• Rotatable Bonds: 4