3-{[(2,4-dihydroxypyrimidin-5-yl)carbamoyl]methyl}-N,N,4-trimethyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide

• ChemBase ID: 648380
• Molecular Formular: C18H21N5O5
• Molecular Mass: 387.38984
• Monoisotopic Mass: 387.1542688
• SMILES: n1c(c(NC(=O)CC2N(c3cc(C(=O)N(C)C)ccc3OC2)C)cnc1O)O
• Canonical SMILES: O=C(Nc1cnc(nc1O)O)CC1COc2c(N1C)cc(cc2)C(=O)N(C)C
• InChI: InChI=1S/C18H21N5O5/c1-22(2)17(26)10-4-5-14-13(6-10)23(3)11(9-28-14)7-15(24)20-12-8-19-18(27)21-16(12)25/h4-6,8,11H,7,9H2,1-3H3,(H,20,24)(H2,19,21,25,27)
• InChIKey: DZELKNKRHJPOHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(2,4-dihydroxypyrimidin-5-yl)carbamoyl]methyl}-N,N,4-trimethyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC Traditional name: 3-{[(2,4-dihydroxypyrimidin-5-yl)carbamoyl]methyl}-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
• Synonyms: 3-{2-[(2,4-dihydroxypyrimidin-5-yl)amino]-2-oxoethyl}-N,N,4-trimethyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.920578
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): 1.0017502
• LogD (pH = 7.4): 1.0016276
• Log P: 1.0017534
• Molar Refractivity: 103.4697 cm^3
• Polarizability: 37.49687 Å^3
• Polar Surface Area: 128.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: -2.02
• LOG S: -1.61
• Polar Surface Area: 128.12 Å^2
• Rotatable Bonds: 4