6-methyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

• ChemBase ID: 816807
• Molecular Formular: C19H20N4O4
• Molecular Mass: 368.3865
• Monoisotopic Mass: 368.14845514
• SMILES: c1(=O)c(C(=O)N[C@@H]2[C@H](Cc3onc(c3)C)COC2)cnc2n1c(ccc2)C
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)c1cnc2n(c1=O)c(C)ccc2
• InChI: InChI=1S/C19H20N4O4/c1-11-6-14(27-22-11)7-13-9-26-10-16(13)21-18(24)15-8-20-17-5-3-4-12(2)23(17)19(15)25/h3-6,8,13,16H,7,9-10H2,1-2H3,(H,21,24)/t13-,16+/m1/s1
• InChIKey: PSXIRYYTOGBVJO-CJNGLKHVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
• IUPAC Traditional name: 6-methyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
• Synonyms: 6-methyl-N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.786499
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.036958225
• LogD (pH = 7.4): -0.036954336
• Log P: -0.036952686
• Molar Refractivity: 100.3289 cm^3
• Polarizability: 36.694767 Å^3
• Polar Surface Area: 97.03 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: -0.19
• LOG S: -3.03
• Polar Surface Area: 98.73 Å^2
• Rotatable Bonds: 4