3-(2-{[7-acetyl-2-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]amino}ethyl)-1,3-oxazinan-2-one

• ChemBase ID: 694105
• Molecular Formular: C17H26N6O3
• Molecular Mass: 362.42674
• Monoisotopic Mass: 362.20663872
• SMILES: n1c(nc2c(c1NCCN1C(=O)OCCC1)CCN(C2)C(=O)C)N(C)C
• Canonical SMILES: O=C1OCCCN1CCNc1nc(nc2c1CCN(C2)C(=O)C)N(C)C
• InChI: InChI=1S/C17H26N6O3/c1-12(24)23-8-5-13-14(11-23)19-16(21(2)3)20-15(13)18-6-9-22-7-4-10-26-17(22)25/h4-11H2,1-3H3,(H,18,19,20)
• InChIKey: XULCLOOOVYKNIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{[7-acetyl-2-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]amino}ethyl)-1,3-oxazinan-2-one
• IUPAC Traditional name: 3-(2-{[7-acetyl-2-(dimethylamino)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl]amino}ethyl)-1,3-oxazinan-2-one
• Synonyms: 3-(2-{[7-acetyl-2-(dimethylamino)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]amino}ethyl)-1,3-oxazinan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.546515
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.63640213
• LogD (pH = 7.4): -0.068984516
• Log P: -0.05328271
• Molar Refractivity: 100.0158 cm^3
• Polarizability: 36.484314 Å^3
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.13
• LOG S: -2.81
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 5