N-[(dimethyl-1,2-oxazol-4-yl)methyl]-2-(pyridin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase ID: 735875
• Molecular Formular: C19H22N6O
• Molecular Mass: 350.41758
• Monoisotopic Mass: 350.18550935
• SMILES: n1c(c2c(nc1c1ccncc1)CCNCC2)NCc1c(onc1C)C
• Canonical SMILES: Cc1noc(c1CNc1nc(nc2c1CCNCC2)c1ccncc1)C
• InChI: InChI=1S/C19H22N6O/c1-12-16(13(2)26-25-12)11-22-19-15-5-9-21-10-6-17(15)23-18(24-19)14-3-7-20-8-4-14/h3-4,7-8,21H,5-6,9-11H2,1-2H3,(H,22,23,24)
• InChIKey: UYGDHCOECFQUQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-2-(pyridin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC Traditional name: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-2-(pyridin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• Synonyms: N-[(3,5-dimethylisoxazol-4-yl)methyl]-2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.077375
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.4975506
• LogD (pH = 7.4): -0.312343
• Log P: 1.7993871
• Molar Refractivity: 113.0144 cm^3
• Polarizability: 37.999508 Å^3
• Polar Surface Area: 88.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.33
• LOG S: -2.34
• Polar Surface Area: 88.76 Å^2
• Rotatable Bonds: 4