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

• ChemBase ID: 628727
• Molecular Formular: C17H19N7O
• Molecular Mass: 337.37906
• Monoisotopic Mass: 337.16510826
• SMILES: n1c(c2c(nc1c1ncccc1)CCNCC2)NCc1nc(on1)C
• Canonical SMILES: Cc1onc(n1)CNc1nc(nc2c1CCNCC2)c1ccccn1
• InChI: InChI=1S/C17H19N7O/c1-11-21-15(24-25-11)10-20-16-12-5-8-18-9-6-13(12)22-17(23-16)14-4-2-3-7-19-14/h2-4,7,18H,5-6,8-10H2,1H3,(H,20,22,23)
• InChIKey: OIWOGBPGANTQMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.71731
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.4103011
• LogD (pH = 7.4): -0.2193625
• Log P: 1.8698094
• Molar Refractivity: 106.0267 cm^3
• Polarizability: 35.384876 Å^3
• Polar Surface Area: 101.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -0.55
• LOG S: -1.49
• Polar Surface Area: 101.65 Å^2
• Rotatable Bonds: 4