N-(2-methoxyethyl)-7-(1,3-thiazole-4-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase ID: 764446
• Molecular Formular: C15H19N5O2S
• Molecular Mass: 333.40866
• Monoisotopic Mass: 333.12594587
• SMILES: c1(C(=O)N2CCc3c(ncnc3CC2)NCCOC)ncsc1
• Canonical SMILES: COCCNc1ncnc2c1CCN(CC2)C(=O)c1cscn1
• InChI: InChI=1S/C15H19N5O2S/c1-22-7-4-16-14-11-2-5-20(6-3-12(11)17-9-18-14)15(21)13-8-23-10-19-13/h8-10H,2-7H2,1H3,(H,16,17,18)
• InChIKey: RRIRGWAIXHSBGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyethyl)-7-(1,3-thiazole-4-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC Traditional name: N-(2-methoxyethyl)-7-(1,3-thiazole-4-carbonyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• Synonyms: N-(2-methoxyethyl)-7-(1,3-thiazol-4-ylcarbonyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.459146
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.44014052
• LogD (pH = 7.4): 0.4947339
• Log P: 0.49547738
• Molar Refractivity: 90.0807 cm^3
• Polarizability: 32.828552 Å^3
• Polar Surface Area: 80.24 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: -0.1
• LOG S: -2.86
• Polar Surface Area: 80.24 Å^2
• Rotatable Bonds: 5