6-(4-{[1-(prop-2-en-1-yl)-1H-1,3-benzodiazol-2-yl]methyl}piperazin-1-yl)pyrimidine-2,4-diamine

• ChemBase ID: 638263
• Molecular Formular: C19H24N8
• Molecular Mass: 364.44746
• Monoisotopic Mass: 364.21239281
• SMILES: c1(nc2c(n1CC=C)cccc2)CN1CCN(c2nc(nc(c2)N)N)CC1
• Canonical SMILES: C=CCn1c(CN2CCN(CC2)c2cc(N)nc(n2)N)nc2c1cccc2
• InChI: InChI=1S/C19H24N8/c1-2-7-27-15-6-4-3-5-14(15)22-18(27)13-25-8-10-26(11-9-25)17-12-16(20)23-19(21)24-17/h2-6,12H,1,7-11,13H2,(H4,20,21,23,24)
• InChIKey: WKHPJBILEJLXEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-{[1-(prop-2-en-1-yl)-1H-1,3-benzodiazol-2-yl]methyl}piperazin-1-yl)pyrimidine-2,4-diamine
• IUPAC Traditional name: 6-(4-{[1-(prop-2-en-1-yl)-1,3-benzodiazol-2-yl]methyl}piperazin-1-yl)pyrimidine-2,4-diamine
• Synonyms: 6-{4-[(1-allyl-1H-benzimidazol-2-yl)methyl]piperazin-1-yl}pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.078802
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.08996855
• LogD (pH = 7.4): 2.0998828
• Log P: 2.2535717
• Molar Refractivity: 110.0843 cm^3
• Polarizability: 41.151066 Å^3
• Polar Surface Area: 102.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.79
• LOG S: -2.38
• Polar Surface Area: 102.12 Å^2
• Rotatable Bonds: 5