7-[(5-methyl-1,2-oxazol-4-yl)sulfonyl]-N-(prop-2-en-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase ID: 403435
• Molecular Formular: C15H19N5O3S
• Molecular Mass: 349.40806
• Monoisotopic Mass: 349.12086049
• SMILES: S(=O)(=O)(c1c(onc1)C)N1CCc2c(ncnc2CC1)NCC=C
• Canonical SMILES: C=CCNc1ncnc2c1CCN(CC2)S(=O)(=O)c1cnoc1C
• InChI: InChI=1S/C15H19N5O3S/c1-3-6-16-15-12-4-7-20(8-5-13(12)17-10-18-15)24(21,22)14-9-19-23-11(14)2/h3,9-10H,1,4-8H2,2H3,(H,16,17,18)
• InChIKey: VJSUHDXPBPIOFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(5-methyl-1,2-oxazol-4-yl)sulfonyl]-N-(prop-2-en-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC Traditional name: 7-(5-methyl-1,2-oxazol-4-ylsulfonyl)-N-(prop-2-en-1-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• Synonyms: N-allyl-7-[(5-methylisoxazol-4-yl)sulfonyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.74862
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.49483448
• LogD (pH = 7.4): 0.5478364
• Log P: 0.5485568
• Molar Refractivity: 93.0347 cm^3
• Polarizability: 34.30897 Å^3
• Polar Surface Area: 101.22 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: 1.19
• LOG S: -2.76
• Polar Surface Area: 101.22 Å^2
• Rotatable Bonds: 4