N,2-dimethyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase ID: 436904
• Molecular Formular: C19H22N6O
• Molecular Mass: 350.41758
• Monoisotopic Mass: 350.18550935
• SMILES: c1(c2c(nc(n1)C)CCNCC2)N(Cc1cc(no1)c1ccncc1)C
• Canonical SMILES: Cc1nc(N(Cc2onc(c2)c2ccncc2)C)c2c(n1)CCNCC2
• InChI: InChI=1S/C19H22N6O/c1-13-22-17-6-10-21-9-5-16(17)19(23-13)25(2)12-15-11-18(24-26-15)14-3-7-20-8-4-14/h3-4,7-8,11,21H,5-6,9-10,12H2,1-2H3
• InChIKey: PYYXEFZPWHLXIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.1972344
• LogD (pH = 7.4): 0.039271366
• Log P: 2.1642811
• Molar Refractivity: 101.363 cm^3
• Polarizability: 38.758377 Å^3
• Polar Surface Area: 79.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.42
• LOG S: -1.11
• Polar Surface Area: 79.97 Å^2
• Rotatable Bonds: 4