6-[3-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]pyrimidine-2,4-diamine

• ChemBase ID: 776049
• Molecular Formular: C16H25N7
• Molecular Mass: 315.4166
• Monoisotopic Mass: 315.21714384
• SMILES: n1c(N2CC(c3n(ccn3)CCCC)CCC2)cc(nc1N)N
• Canonical SMILES: CCCCn1ccnc1C1CCCN(C1)c1cc(N)nc(n1)N
• InChI: InChI=1S/C16H25N7/c1-2-3-7-22-9-6-19-15(22)12-5-4-8-23(11-12)14-10-13(17)20-16(18)21-14/h6,9-10,12H,2-5,7-8,11H2,1H3,(H4,17,18,20,21)
• InChIKey: YGZZZEWGWIEUQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.081505
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.053377993
• LogD (pH = 7.4): 2.0532656
• Log P: 2.345408
• Molar Refractivity: 94.9327 cm^3
• Polarizability: 34.051067 Å^3
• Polar Surface Area: 98.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.48
• LOG S: -2.76
• Polar Surface Area: 98.88 Å^2
• Rotatable Bonds: 5