6-{4-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidine-2,4-diamine

• ChemBase ID: 541047
• Molecular Formular: C18H22N8
• Molecular Mass: 350.42088
• Monoisotopic Mass: 350.19674274
• SMILES: n1c(N2CCC(c3n(ccn3)Cc3ccncc3)CC2)cc(nc1N)N
• Canonical SMILES: Nc1nc(N)nc(c1)N1CCC(CC1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C18H22N8/c19-15-11-16(24-18(20)23-15)25-8-3-14(4-9-25)17-22-7-10-26(17)12-13-1-5-21-6-2-13/h1-2,5-7,10-11,14H,3-4,8-9,12H2,(H4,19,20,23,24)
• InChIKey: LHGLBUUCTLQBKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{4-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidine-2,4-diamine
• IUPAC Traditional name: 6-{4-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyrimidine-2,4-diamine
• Synonyms: 6-{4-[1-(4-pyridinylmethyl)-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): -1.3169372
• LogD (pH = 7.4): 1.0576748
• Log P: 1.3724021
• Molar Refractivity: 103.6688 cm^3
• Polarizability: 37.222366 Å^3
• Polar Surface Area: 111.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.14
• LOG S: -1.89
• Polar Surface Area: 111.77 Å^2
• Rotatable Bonds: 4