dimethyl(3-{2-[1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-3-yl]-1H-imidazol-1-yl}propyl)amine

• ChemBase ID: 761169
• Molecular Formular: C21H34N6
• Molecular Mass: 370.53486
• Monoisotopic Mass: 370.28449512
• SMILES: c1(C2CN(c3nc(nc(c3)CCC)C)CCC2)n(ccn1)CCCN(C)C
• Canonical SMILES: CCCc1cc(nc(n1)C)N1CCCC(C1)c1nccn1CCCN(C)C
• InChI: InChI=1S/C21H34N6/c1-5-8-19-15-20(24-17(2)23-19)27-12-6-9-18(16-27)21-22-10-14-26(21)13-7-11-25(3)4/h10,14-15,18H,5-9,11-13,16H2,1-4H3
• InChIKey: SEVMALBPJGEAFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl(3-{2-[1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-3-yl]-1H-imidazol-1-yl}propyl)amine
• IUPAC Traditional name: dimethyl(3-{2-[1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-3-yl]imidazol-1-yl}propyl)amine
• Synonyms: N,N-dimethyl-3-{2-[1-(2-methyl-6-propyl-4-pyrimidinyl)-3-piperidinyl]-1H-imidazol-1-yl}-1-propanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.426835
• LogD (pH = 7.4): 0.918808
• Log P: 3.3790107
• Molar Refractivity: 112.7271 cm^3
• Polarizability: 42.34908 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.36
• LOG S: -2.91
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 8