5-{[methyl({5-phenyl-5H,6H,7H-pyrrolo[3,2-d]pyrimidin-2-yl})amino]methyl}pyrimidin-2-amine

• ChemBase ID: 769461
• Molecular Formular: C18H19N7
• Molecular Mass: 333.39036
• Monoisotopic Mass: 333.17019364
• SMILES: N1(c2c(nc(nc2)N(Cc2cnc(nc2)N)C)CC1)c1ccccc1
• Canonical SMILES: Nc1ncc(cn1)CN(c1ncc2c(n1)CCN2c1ccccc1)C
• InChI: InChI=1S/C18H19N7/c1-24(12-13-9-20-17(19)21-10-13)18-22-11-16-15(23-18)7-8-25(16)14-5-3-2-4-6-14/h2-6,9-11H,7-8,12H2,1H3,(H2,19,20,21)
• InChIKey: WXQDVXHPIYDTII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[methyl({5-phenyl-5H,6H,7H-pyrrolo[3,2-d]pyrimidin-2-yl})amino]methyl}pyrimidin-2-amine
• IUPAC Traditional name: 5-{[methyl({5-phenyl-6H,7H-pyrrolo[3,2-d]pyrimidin-2-yl})amino]methyl}pyrimidin-2-amine
• Synonyms: N-[(2-aminopyrimidin-5-yl)methyl]-N-methyl-5-phenyl-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.580032
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.2112365
• LogD (pH = 7.4): 2.220582
• Log P: 2.220702
• Molar Refractivity: 99.1349 cm^3
• Polarizability: 35.90884 Å^3
• Polar Surface Area: 84.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.83
• LOG S: -4.04
• Polar Surface Area: 84.06 Å^2
• Rotatable Bonds: 4