N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-2-methyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 747789
• Molecular Formular: C17H20N4O
• Molecular Mass: 296.3669
• Monoisotopic Mass: 296.16371128
• SMILES: c1(nc(nc2c1CNC2)C)NCc1cc2c(OCCC2)cc1
• Canonical SMILES: Cc1nc(NCc2ccc3c(c2)CCCO3)c2c(n1)CNC2
• InChI: InChI=1S/C17H20N4O/c1-11-20-15-10-18-9-14(15)17(21-11)19-8-12-4-5-16-13(7-12)3-2-6-22-16/h4-5,7,18H,2-3,6,8-10H2,1H3,(H,19,20,21)
• InChIKey: OZLGWTKHGWVTBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-2-methyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-2-methyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• Synonyms: N-(3,4-dihydro-2H-chromen-6-ylmethyl)-2-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.239185
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.24736202
• LogD (pH = 7.4): 1.8483534
• Log P: 2.1603172
• Molar Refractivity: 88.1208 cm^3
• Polarizability: 32.73864 Å^3
• Polar Surface Area: 59.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.78
• LOG S: -1.87
• Polar Surface Area: 59.07 Å^2
• Rotatable Bonds: 3