4-{7-[(2R)-oxolane-2-carbonyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}morpholine

• ChemBase ID: 730000
• Molecular Formular: C16H22N4O3
• Molecular Mass: 318.37088
• Monoisotopic Mass: 318.16919058
• SMILES: c12c(N3CCOCC3)ncnc1CN(C(=O)[C@@H]1OCCC1)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)ncnc2N1CCOCC1)[C@H]1CCCO1
• InChI: InChI=1S/C16H22N4O3/c21-16(14-2-1-7-23-14)20-4-3-12-13(10-20)17-11-18-15(12)19-5-8-22-9-6-19/h11,14H,1-10H2/t14-/m1/s1
• InChIKey: LDNTXPBDDQDBHT-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{7-[(2R)-oxolane-2-carbonyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}morpholine
• IUPAC Traditional name: 4-{7-[(2R)-oxolane-2-carbonyl]-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl}morpholine
• Synonyms: 4-morpholin-4-yl-7-[(2R)-tetrahydrofuran-2-ylcarbonyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 19.891119
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.25018904
• LogD (pH = 7.4): 0.266804
• Log P: 0.2670201
• Molar Refractivity: 85.8799 cm^3
• Polarizability: 32.23471 Å^3
• Polar Surface Area: 67.79 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 2
• H Acceptors: 5
• H Donor: 0
• Log P: -0.34
• LOG S: -2.54
• Polar Surface Area: 67.79 Å^2