N-[(dimethyl-1,2-oxazol-4-yl)methyl]-7-(pyridine-3-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase ID: 678755
• Molecular Formular: C19H20N6O2
• Molecular Mass: 364.4011
• Monoisotopic Mass: 364.16477391
• SMILES: c1(c(onc1C)C)CNc1c2c(CN(C(=O)c3cnccc3)CC2)ncn1
• Canonical SMILES: O=C(N1CCc2c(C1)ncnc2NCc1c(C)noc1C)c1cccnc1
• InChI: InChI=1S/C19H20N6O2/c1-12-16(13(2)27-24-12)9-21-18-15-5-7-25(10-17(15)22-11-23-18)19(26)14-4-3-6-20-8-14/h3-4,6,8,11H,5,7,9-10H2,1-2H3,(H,21,22,23)
• InChIKey: OQYJFILBHAFYPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-7-(pyridine-3-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-7-(pyridine-3-carbonyl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• Synonyms: N-[(3,5-dimethylisoxazol-4-yl)methyl]-7-(pyridin-3-ylcarbonyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.915197
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.43627182
• LogD (pH = 7.4): 0.46272966
• Log P: 0.46307462
• Molar Refractivity: 103.1403 cm^3
• Polarizability: 36.98061 Å^3
• Polar Surface Area: 97.04 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: -0.2
• LOG S: -3.0
• Polar Surface Area: 97.04 Å^2
• Rotatable Bonds: 4