6-(3-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)-N4-(propan-2-yl)pyrimidine-2,4-diamine

• ChemBase ID: 512229
• Molecular Formular: C20H34N8
• Molecular Mass: 386.53756
• Monoisotopic Mass: 386.29064313
• SMILES: n1c(N2CC(c3n(ccn3)CCCN(C)C)CCC2)cc(nc1N)NC(C)C
• Canonical SMILES: CN(CCCn1ccnc1C1CCCN(C1)c1cc(NC(C)C)nc(n1)N)C
• InChI: InChI=1S/C20H34N8/c1-15(2)23-17-13-18(25-20(21)24-17)28-10-5-7-16(14-28)19-22-8-12-27(19)11-6-9-26(3)4/h8,12-13,15-16H,5-7,9-11,14H2,1-4H3,(H3,21,23,24,25)
• InChIKey: PWXIBBXGKKWNEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)-N4-(propan-2-yl)pyrimidine-2,4-diamine
• IUPAC Traditional name: 6-(3-{1-[3-(dimethylamino)propyl]imidazol-2-yl}piperidin-1-yl)-N4-isopropylpyrimidine-2,4-diamine
• Synonyms: 6-(3-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)-N~4~-isopropylpyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.051546
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -3.552122
• LogD (pH = 7.4): -0.31965685
• Log P: 2.1752002
• Molar Refractivity: 118.6044 cm^3
• Polarizability: 42.937054 Å^3
• Polar Surface Area: 88.13 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.03
• LOG S: -3.6
• Polar Surface Area: 88.13 Å^2
• Rotatable Bonds: 8