3,6-dimethyl-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-amine

• ChemBase ID: 620308
• Molecular Formular: C17H20N6O
• Molecular Mass: 324.3803
• Monoisotopic Mass: 324.16985929
• SMILES: c12c(c(nc(n1)C)NCc1nc3c(c(n1)C)CCCC3)c(no2)C
• Canonical SMILES: Cc1nc(NCc2nc(C)c3c(n2)CCCC3)c2c(n1)onc2C
• InChI: InChI=1S/C17H20N6O/c1-9-12-6-4-5-7-13(12)22-14(19-9)8-18-16-15-10(2)23-24-17(15)21-11(3)20-16/h4-8H2,1-3H3,(H,18,20,21)
• InChIKey: OIWIMOOCKDRMOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6-dimethyl-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• IUPAC Traditional name: 3,6-dimethyl-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• Synonyms: 3,6-dimethyl-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]isoxazolo[5,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.7179
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.6214118
• LogD (pH = 7.4): 2.6215718
• Log P: 2.621574
• Molar Refractivity: 92.6053 cm^3
• Polarizability: 33.95705 Å^3
• Polar Surface Area: 89.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.05
• LOG S: -4.36
• Polar Surface Area: 89.62 Å^2
• Rotatable Bonds: 3