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

• ChemBase ID: 539189
• Molecular Formular: C18H21N7O
• Molecular Mass: 351.40564
• Monoisotopic Mass: 351.18075833
• SMILES: n1c(c2c(nc1c1cnccc1)CCNCC2)N(Cc1nc(on1)C)C
• Canonical SMILES: Cc1onc(n1)CN(c1nc(nc2c1CCNCC2)c1cccnc1)C
• InChI: InChI=1S/C18H21N7O/c1-12-21-16(24-26-12)11-25(2)18-14-5-8-19-9-6-15(14)22-17(23-18)13-4-3-7-20-10-13/h3-4,7,10,19H,5-6,8-9,11H2,1-2H3
• InChIKey: XZATZOOVJXWSJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.166013
• LogD (pH = 7.4): 0.02747271
• Log P: 2.1284878
• Molar Refractivity: 110.6335 cm^3
• Polarizability: 37.215874 Å^3
• Polar Surface Area: 92.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.19
• LOG S: -2.23
• Polar Surface Area: 92.86 Å^2
• Rotatable Bonds: 4