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

• ChemBase ID: 610618
• Molecular Formular: C21H24N6O
• Molecular Mass: 376.45486
• Monoisotopic Mass: 376.20115942
• SMILES: c1(N2Cc3c(nc(nc3)Cc3ccc(cc3)OC)C2)nc(NC(C)C)ccn1
• Canonical SMILES: COc1ccc(cc1)Cc1ncc2c(n1)CN(C2)c1nccc(n1)NC(C)C
• InChI: InChI=1S/C21H24N6O/c1-14(2)24-19-8-9-22-21(26-19)27-12-16-11-23-20(25-18(16)13-27)10-15-4-6-17(28-3)7-5-15/h4-9,11,14H,10,12-13H2,1-3H3,(H,22,24,26)
• InChIKey: ZKHFNUXAEMSPAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(4-methoxyphenyl)methyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-N-(propan-2-yl)pyrimidin-4-amine
• IUPAC Traditional name: N-isopropyl-2-{2-[(4-methoxyphenyl)methyl]-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}pyrimidin-4-amine
• Synonyms: N-isopropyl-2-[2-(4-methoxybenzyl)-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.4916058
• LogD (pH = 7.4): 3.4915037
• Log P: 3.606397
• Molar Refractivity: 111.8904 cm^3
• Polarizability: 40.962486 Å^3
• Polar Surface Area: 76.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.64
• LOG S: -5.05
• Polar Surface Area: 76.06 Å^2
• Rotatable Bonds: 6