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

• ChemBase ID: 826332
• Molecular Formular: C19H27N7
• Molecular Mass: 353.46458
• Monoisotopic Mass: 353.2327939
• SMILES: n12c(nnc1CCCCC2)CNc1nc(nc2c1CCNCC2)C1CC1
• Canonical SMILES: N1CCc2c(CC1)c(NCc1nnc3n1CCCCC3)nc(n2)C1CC1
• InChI: InChI=1S/C19H27N7/c1-2-4-16-24-25-17(26(16)11-3-1)12-21-19-14-7-9-20-10-8-15(14)22-18(23-19)13-5-6-13/h13,20H,1-12H2,(H,21,22,23)
• InChIKey: BLDVLYAGFMQXHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.358826
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.8406197
• LogD (pH = 7.4): -0.6433375
• Log P: 1.47845
• Molar Refractivity: 104.5333 cm^3
• Polarizability: 38.09712 Å^3
• Polar Surface Area: 80.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.91
• LOG S: -1.55
• Polar Surface Area: 80.55 Å^2
• Rotatable Bonds: 4