3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[2-methyl-4-(propylamino)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]propan-1-one

• ChemBase ID: 762102
• Molecular Formular: C18H27N7O
• Molecular Mass: 357.45328
• Monoisotopic Mass: 357.22770852
• SMILES: c12c(nc(nc1CCN(C(=O)CCc1nc([nH]n1)C)CC2)C)NCCC
• Canonical SMILES: CCCNc1nc(C)nc2c1CCN(CC2)C(=O)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C18H27N7O/c1-4-9-19-18-14-7-10-25(11-8-15(14)20-12(2)22-18)17(26)6-5-16-21-13(3)23-24-16/h4-11H2,1-3H3,(H,19,20,22)(H,21,23,24)
• InChIKey: WCNDISIWMQODQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[2-methyl-4-(propylamino)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]propan-1-one
• IUPAC Traditional name: 3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[2-methyl-4-(propylamino)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl]propan-1-one
• Synonyms: 2-methyl-7-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-N-propyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.131421
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.135052
• LogD (pH = 7.4): 1.5355974
• Log P: 1.5521392
• Molar Refractivity: 103.6615 cm^3
• Polarizability: 37.638515 Å^3
• Polar Surface Area: 99.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.4
• LOG S: -3.0
• Polar Surface Area: 99.69 Å^2
• Rotatable Bonds: 6