N-{[4-(dimethylamino)oxan-4-yl]methyl}-5-phenyl-5H,6H,7H-pyrrolo[3,2-d]pyrimidin-2-amine

• ChemBase ID: 714442
• Molecular Formular: C20H27N5O
• Molecular Mass: 353.46128
• Monoisotopic Mass: 353.22156051
• SMILES: N1(c2c(nc(nc2)NCC2(N(C)C)CCOCC2)CC1)c1ccccc1
• Canonical SMILES: CN(C1(CCOCC1)CNc1ncc2c(n1)CCN2c1ccccc1)C
• InChI: InChI=1S/C20H27N5O/c1-24(2)20(9-12-26-13-10-20)15-22-19-21-14-18-17(23-19)8-11-25(18)16-6-4-3-5-7-16/h3-7,14H,8-13,15H2,1-2H3,(H,21,22,23)
• InChIKey: HGFQAGAHHMQEBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(dimethylamino)oxan-4-yl]methyl}-5-phenyl-5H,6H,7H-pyrrolo[3,2-d]pyrimidin-2-amine
• IUPAC Traditional name: N-{[4-(dimethylamino)oxan-4-yl]methyl}-5-phenyl-6H,7H-pyrrolo[3,2-d]pyrimidin-2-amine
• Synonyms: N-{[4-(dimethylamino)tetrahydro-2H-pyran-4-yl]methyl}-5-phenyl-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.738995
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.5067827
• LogD (pH = 7.4): -0.115127265
• Log P: 1.8382127
• Molar Refractivity: 105.361 cm^3
• Polarizability: 39.50635 Å^3
• Polar Surface Area: 53.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.26
• LOG S: -3.55
• Polar Surface Area: 53.52 Å^2
• Rotatable Bonds: 5