3-methyl-N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-amine

• ChemBase ID: 456107
• Molecular Formular: C16H18N6O
• Molecular Mass: 310.35372
• Monoisotopic Mass: 310.15420923
• SMILES: c12c(onc2C)ncnc1NCCc1nc2c(c(n1)C)CCC2
• Canonical SMILES: Cc1nc(CCNc2ncnc3c2c(C)no3)nc2c1CCC2
• InChI: InChI=1S/C16H18N6O/c1-9-11-4-3-5-12(11)21-13(20-9)6-7-17-15-14-10(2)22-23-16(14)19-8-18-15/h8H,3-7H2,1-2H3,(H,17,18,19)
• InChIKey: KADABVGQAIDRFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• IUPAC Traditional name: 3-methyl-N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• Synonyms: 3-methyl-N-[2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)ethyl]isoxazolo[5,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.315708
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.7827463
• LogD (pH = 7.4): 1.7918022
• Log P: 1.7919183
• Molar Refractivity: 88.0793 cm^3
• Polarizability: 32.124508 Å^3
• Polar Surface Area: 89.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.72
• LOG S: -4.04
• Polar Surface Area: 89.62 Å^2
• Rotatable Bonds: 4