N-cyclopropyl-7-{imidazo[1,2-a]pyridine-3-carbonyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase ID: 432383
• Molecular Formular: C19H20N6O
• Molecular Mass: 348.4017
• Monoisotopic Mass: 348.16985929
• SMILES: c1(n2c(nc1)cccc2)C(=O)N1CCc2c(ncnc2CC1)NC1CC1
• Canonical SMILES: O=C(c1cnc2n1cccc2)N1CCc2c(CC1)ncnc2NC1CC1
• InChI: InChI=1S/C19H20N6O/c26-19(16-11-20-17-3-1-2-8-25(16)17)24-9-6-14-15(7-10-24)21-12-22-18(14)23-13-4-5-13/h1-3,8,11-13H,4-7,9-10H2,(H,21,22,23)
• InChIKey: CXAYHGTZZGQNSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-7-{imidazo[1,2-a]pyridine-3-carbonyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC Traditional name: N-cyclopropyl-7-{imidazo[1,2-a]pyridine-3-carbonyl}-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• Synonyms: N-cyclopropyl-7-(imidazo[1,2-a]pyridin-3-ylcarbonyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.20377
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5333099
• LogD (pH = 7.4): 0.66779315
• Log P: 0.66967905
• Molar Refractivity: 101.1679 cm^3
• Polarizability: 36.509468 Å^3
• Polar Surface Area: 75.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.34
• LOG S: -2.88
• Polar Surface Area: 75.42 Å^2
• Rotatable Bonds: 3