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

• ChemBase ID: 763716
• Molecular Formular: C19H24N8
• Molecular Mass: 364.44746
• Monoisotopic Mass: 364.21239281
• SMILES: n1c(c2c(nc1c1ncccc1)CCNCC2)N(Cc1n(cnn1)CC)C
• Canonical SMILES: CCn1cnnc1CN(c1nc(nc2c1CCNCC2)c1ccccn1)C
• InChI: InChI=1S/C19H24N8/c1-3-27-13-22-25-17(27)12-26(2)19-14-7-10-20-11-8-15(14)23-18(24-19)16-6-4-5-9-21-16/h4-6,9,13,20H,3,7-8,10-12H2,1-2H3
• InChIKey: OESVCUWYZWXOMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-N-methyl-2-(pyridin-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC Traditional name: N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-N-methyl-2-(pyridin-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• Synonyms: N-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-N-methyl-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: 1
• LogD (pH = 5.5): -1.7831185
• LogD (pH = 7.4): -0.58852583
• Log P: 1.4961189
• Molar Refractivity: 117.8373 cm^3
• Polarizability: 39.87974 Å^3
• Polar Surface Area: 84.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.32
• LOG S: -2.43
• Polar Surface Area: 84.65 Å^2
• Rotatable Bonds: 5