N-cyclobutyl-7-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase ID: 532496
• Molecular Formular: C17H25N5O
• Molecular Mass: 315.4133
• Monoisotopic Mass: 315.20591045
• SMILES: C(=O)(N1CCc2c(ncnc2CC1)NC1CCC1)N1CCCC1
• Canonical SMILES: O=C(N1CCCC1)N1CCc2c(CC1)ncnc2NC1CCC1
• InChI: InChI=1S/C17H25N5O/c23-17(21-8-1-2-9-21)22-10-6-14-15(7-11-22)18-12-19-16(14)20-13-4-3-5-13/h12-13H,1-11H2,(H,18,19,20)
• InChIKey: OXMKZRLVVRFOQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclobutyl-7-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC Traditional name: N-cyclobutyl-7-(pyrrolidine-1-carbonyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• Synonyms: N-cyclobutyl-7-(pyrrolidin-1-ylcarbonyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.211372
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.018794
• LogD (pH = 7.4): 1.07264
• Log P: 1.0733726
• Molar Refractivity: 91.3536 cm^3
• Polarizability: 33.780624 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.27
• LOG S: -3.44
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 2