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

• ChemBase ID: 399394
• Molecular Formular: C18H21N7O
• Molecular Mass: 351.40564
• Monoisotopic Mass: 351.18075833
• SMILES: n1c(nc2c(c1NCCc1nc(on1)C)CCNCC2)c1ncccc1
• Canonical SMILES: Cc1onc(n1)CCNc1nc(nc2c1CCNCC2)c1ccccn1
• InChI: InChI=1S/C18H21N7O/c1-12-22-16(25-26-12)7-11-21-17-13-5-9-19-10-6-14(13)23-18(24-17)15-4-2-3-8-20-15/h2-4,8,19H,5-7,9-11H2,1H3,(H,21,23,24)
• InChIKey: SDPZAAHKNBJWJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.2199641
• LogD (pH = 7.4): -0.030418897
• Log P: 2.0605898
• Molar Refractivity: 110.7261 cm^3
• Polarizability: 37.146446 Å^3
• Polar Surface Area: 101.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -0.25
• LOG S: -1.85
• Polar Surface Area: 101.65 Å^2
• Rotatable Bonds: 5