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

• ChemBase ID: 566121
• Molecular Formular: C17H22N6O
• Molecular Mass: 326.39618
• Monoisotopic Mass: 326.18550935
• SMILES: c1(C(=O)N[C@H]2CC[C@H](n3cnnc3)CC2)c(nc(nc1)C1CC1)C
• Canonical SMILES: O=C(c1cnc(nc1C)C1CC1)N[C@@H]1CC[C@H](CC1)n1cnnc1
• InChI: InChI=1S/C17H22N6O/c1-11-15(8-18-16(21-11)12-2-3-12)17(24)22-13-4-6-14(7-5-13)23-9-19-20-10-23/h8-10,12-14H,2-7H2,1H3,(H,22,24)/t13-,14-
• InChIKey: ZYJFZRHTLRFSNK-HDJSIYSDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.66889
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.26162475
• LogD (pH = 7.4): 0.26197764
• Log P: 0.26198238
• Molar Refractivity: 91.8606 cm^3
• Polarizability: 33.663605 Å^3
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.17
• LOG S: -3.04
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 4