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

• ChemBase ID: 318007
• Molecular Formular: C17H28N8
• Molecular Mass: 344.45782
• Monoisotopic Mass: 344.24369294
• SMILES: n1c(N2CCC(c3n(ccn3)CCCN(C)C)CC2)cc(nc1N)N
• Canonical SMILES: CN(CCCn1ccnc1C1CCN(CC1)c1cc(N)nc(n1)N)C
• InChI: InChI=1S/C17H28N8/c1-23(2)7-3-8-25-11-6-20-16(25)13-4-9-24(10-5-13)15-12-14(18)21-17(19)22-15/h6,11-13H,3-5,7-10H2,1-2H3,(H4,18,19,21,22)
• InChIKey: HNFIEBNZQFDCDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)pyrimidine-2,4-diamine
• IUPAC Traditional name: 6-(4-{1-[3-(dimethylamino)propyl]imidazol-2-yl}piperidin-1-yl)pyrimidine-2,4-diamine
• Synonyms: 6-(4-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}-1-piperidinyl)-2,4-pyrimidinediamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.082485
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -4.8999314
• LogD (pH = 7.4): -1.615502
• Log P: 0.9442057
• Molar Refractivity: 104.0976 cm^3
• Polarizability: 37.418648 Å^3
• Polar Surface Area: 102.12 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: 0.22
• LOG S: -2.2
• Polar Surface Area: 102.12 Å^2
• Rotatable Bonds: 6