2-amino-6-{4-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]piperazin-1-yl}pyrimidin-4-ol

• ChemBase ID: 334454
• Molecular Formular: C19H24N6O2
• Molecular Mass: 368.43286
• Monoisotopic Mass: 368.19607404
• SMILES: c1([nH]c2c(c1C)cc(cc2)OC)CN1CCN(c2nc(nc(c2)O)N)CC1
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)CN1CCN(CC1)c1cc(O)nc(n1)N
• InChI: InChI=1S/C19H24N6O2/c1-12-14-9-13(27-2)3-4-15(14)21-16(12)11-24-5-7-25(8-6-24)17-10-18(26)23-19(20)22-17/h3-4,9-10,21H,5-8,11H2,1-2H3,(H3,20,22,23,26)
• InChIKey: IUYUNFDVCHHSPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-{4-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]piperazin-1-yl}pyrimidin-4-ol
• IUPAC Traditional name: 2-amino-6-{4-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]piperazin-1-yl}pyrimidin-4-ol
• Synonyms: 2-amino-6-{4-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]piperazin-1-yl}pyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.552572
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 1.0656309
• LogD (pH = 7.4): 2.5965283
• Log P: 2.839095
• Molar Refractivity: 107.5363 cm^3
• Polarizability: 40.497513 Å^3
• Polar Surface Area: 103.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.67
• LOG S: -3.16
• Polar Surface Area: 103.53 Å^2
• Rotatable Bonds: 4