N-(1-methoxypropan-2-yl)-2-methyl-7-(5-methyl-1,3-oxazole-4-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase ID: 595610
• Molecular Formular: C18H25N5O3
• Molecular Mass: 359.4228
• Monoisotopic Mass: 359.19573969
• SMILES: c1(C(=O)N2CCc3c(nc(nc3CC2)C)NC(COC)C)ncoc1C
• Canonical SMILES: COCC(Nc1nc(C)nc2c1CCN(CC2)C(=O)c1ncoc1C)C
• InChI: InChI=1S/C18H25N5O3/c1-11(9-25-4)20-17-14-5-7-23(8-6-15(14)21-13(3)22-17)18(24)16-12(2)26-10-19-16/h10-11H,5-9H2,1-4H3,(H,20,21,22)
• InChIKey: MGTQCWUOQAMNKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-methoxypropan-2-yl)-2-methyl-7-(5-methyl-1,3-oxazole-4-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC Traditional name: N-(1-methoxypropan-2-yl)-2-methyl-7-(5-methyl-1,3-oxazole-4-carbonyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• Synonyms: N-(2-methoxy-1-methylethyl)-2-methyl-7-[(5-methyl-1,3-oxazol-4-yl)carbonyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.138182
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.50995165
• LogD (pH = 7.4): 0.8915985
• Log P: 0.89952046
• Molar Refractivity: 99.7746 cm^3
• Polarizability: 36.381615 Å^3
• Polar Surface Area: 93.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.26
• LOG S: -2.91
• Polar Surface Area: 93.38 Å^2
• Rotatable Bonds: 5