2-amino-4-methyl-N-{3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}pyrimidine-5-carboxamide

• ChemBase ID: 595409
• Molecular Formular: C15H22N6O
• Molecular Mass: 302.37478
• Monoisotopic Mass: 302.18550935
• SMILES: c1(c(nc(nc1)N)C)C(=O)NCCCn1c(ncc1)C(C)C
• Canonical SMILES: Nc1ncc(c(n1)C)C(=O)NCCCn1ccnc1C(C)C
• InChI: InChI=1S/C15H22N6O/c1-10(2)13-17-6-8-21(13)7-4-5-18-14(22)12-9-19-15(16)20-11(12)3/h6,8-10H,4-5,7H2,1-3H3,(H,18,22)(H2,16,19,20)
• InChIKey: ZZFFNMKOBRGTLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-methyl-N-{3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-amino-N-[3-(2-isopropylimidazol-1-yl)propyl]-4-methylpyrimidine-5-carboxamide
• Synonyms: 2-amino-N-[3-(2-isopropyl-1H-imidazol-1-yl)propyl]-4-methylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.132201
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.53477937
• LogD (pH = 7.4): 0.28055862
• Log P: 0.43875557
• Molar Refractivity: 86.3833 cm^3
• Polarizability: 31.681067 Å^3
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.48
• LOG S: -1.81
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 6