N4-cyclopropyl-6-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidine-2,4-diamine

• ChemBase ID: 712990
• Molecular Formular: C21H26N8
• Molecular Mass: 390.48474
• Monoisotopic Mass: 390.22804287
• SMILES: n1c(N2CC(c3n(ccn3)Cc3ccncc3)CCC2)cc(nc1N)NC1CC1
• Canonical SMILES: Nc1nc(cc(n1)NC1CC1)N1CCCC(C1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C21H26N8/c22-21-26-18(25-17-3-4-17)12-19(27-21)28-10-1-2-16(14-28)20-24-9-11-29(20)13-15-5-7-23-8-6-15/h5-9,11-12,16-17H,1-4,10,13-14H2,(H3,22,25,26,27)
• InChIKey: ROLGVAVCRCMGOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.050749
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.27144372
• LogD (pH = 7.4): 2.0456865
• Log P: 2.2955782
• Molar Refractivity: 116.2194 cm^3
• Polarizability: 42.013527 Å^3
• Polar Surface Area: 97.78 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: 2.43
• LOG S: -2.82
• Polar Surface Area: 97.78 Å^2
• Rotatable Bonds: 6