N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-5-phenyl-5H,6H,7H-pyrrolo[3,2-d]pyrimidin-2-amine

• ChemBase ID: 790540
• Molecular Formular: C18H20N6O
• Molecular Mass: 336.391
• Monoisotopic Mass: 336.16985929
• SMILES: N1(c2c(nc(nc2)NCc2n[nH]c(c2)COC)CC1)c1ccccc1
• Canonical SMILES: COCc1[nH]nc(c1)CNc1ncc2c(n1)CCN2c1ccccc1
• InChI: InChI=1S/C18H20N6O/c1-25-12-14-9-13(22-23-14)10-19-18-20-11-17-16(21-18)7-8-24(17)15-5-3-2-4-6-15/h2-6,9,11H,7-8,10,12H2,1H3,(H,22,23)(H,19,20,21)
• InChIKey: UBOHKRRYGGRRNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-5-phenyl-5H,6H,7H-pyrrolo[3,2-d]pyrimidin-2-amine
• IUPAC Traditional name: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-5-phenyl-6H,7H-pyrrolo[3,2-d]pyrimidin-2-amine
• Synonyms: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-5-phenyl-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.778831
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.8307389
• LogD (pH = 7.4): 1.8403779
• Log P: 1.8405203
• Molar Refractivity: 98.1992 cm^3
• Polarizability: 35.9006 Å^3
• Polar Surface Area: 78.96 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.75
• LOG S: -4.0
• Polar Surface Area: 78.96 Å^2
• Rotatable Bonds: 6