N4-cyclopropyl-6-(4-{[1-(propan-2-yl)-1H-pyrrol-3-yl]methyl}piperazin-1-yl)pyrimidine-2,4-diamine

• ChemBase ID: 743902
• Molecular Formular: C19H29N7
• Molecular Mass: 355.48046
• Monoisotopic Mass: 355.24844396
• SMILES: n1c(N2CCN(Cc3cn(cc3)C(C)C)CC2)cc(nc1N)NC1CC1
• Canonical SMILES: Nc1nc(NC2CC2)cc(n1)N1CCN(CC1)Cc1ccn(c1)C(C)C
• InChI: InChI=1S/C19H29N7/c1-14(2)26-6-5-15(13-26)12-24-7-9-25(10-8-24)18-11-17(21-16-3-4-16)22-19(20)23-18/h5-6,11,13-14,16H,3-4,7-10,12H2,1-2H3,(H3,20,21,22,23)
• InChIKey: AOTSIGQYAXJNQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-cyclopropyl-6-(4-{[1-(propan-2-yl)-1H-pyrrol-3-yl]methyl}piperazin-1-yl)pyrimidine-2,4-diamine
• IUPAC Traditional name: N4-cyclopropyl-6-{4-[(1-isopropylpyrrol-3-yl)methyl]piperazin-1-yl}pyrimidine-2,4-diamine
• Synonyms: N~4~-cyclopropyl-6-{4-[(1-isopropyl-1H-pyrrol-3-yl)methyl]piperazin-1-yl}pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.048056
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.27944544
• LogD (pH = 7.4): 2.376756
• Log P: 2.783433
• Molar Refractivity: 109.3149 cm^3
• Polarizability: 39.4918 Å^3
• Polar Surface Area: 75.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.39
• LOG S: -3.68
• Polar Surface Area: 75.24 Å^2
• Rotatable Bonds: 6