4-methoxy-6-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidin-2-amine

• ChemBase ID: 754844
• Molecular Formular: C19H23N7O
• Molecular Mass: 365.43222
• Monoisotopic Mass: 365.19640839
• SMILES: n1c(N2CCC(c3n(Cc4cnccc4)ccn3)CC2)cc(nc1N)OC
• Canonical SMILES: COc1cc(nc(n1)N)N1CCC(CC1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C19H23N7O/c1-27-17-11-16(23-19(20)24-17)25-8-4-15(5-9-25)18-22-7-10-26(18)13-14-3-2-6-21-12-14/h2-3,6-7,10-12,15H,4-5,8-9,13H2,1H3,(H2,20,23,24)
• InChIKey: VBGMTKNJFLUNHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-6-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidin-2-amine
• IUPAC Traditional name: 4-methoxy-6-{4-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyrimidin-2-amine
• Synonyms: 4-methoxy-6-{4-[1-(3-pyridinylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.355608
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.39498344
• LogD (pH = 7.4): 1.791918
• Log P: 2.0436568
• Molar Refractivity: 105.4316 cm^3
• Polarizability: 38.612835 Å^3
• Polar Surface Area: 94.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.36
• LOG S: -1.73
• Polar Surface Area: 94.98 Å^2
• Rotatable Bonds: 5