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

• ChemBase ID: 545589
• Molecular Formular: C16H25N7O
• Molecular Mass: 331.416
• Monoisotopic Mass: 331.21205846
• SMILES: c1(nc(nc2c1CCNCC2)COCC)NC(c1nc([nH]n1)C)C
• Canonical SMILES: CCOCc1nc(NC(c2n[nH]c(n2)C)C)c2c(n1)CCNCC2
• InChI: InChI=1S/C16H25N7O/c1-4-24-9-14-20-13-6-8-17-7-5-12(13)16(21-14)18-10(2)15-19-11(3)22-23-15/h10,17H,4-9H2,1-3H3,(H,18,20,21)(H,19,22,23)
• InChIKey: YBPYBYBRFPTCGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.900056
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -1.9123521
• LogD (pH = 7.4): -0.70635325
• Log P: 0.48872435
• Molar Refractivity: 95.7102 cm^3
• Polarizability: 34.88342 Å^3
• Polar Surface Area: 100.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.14
• LOG S: -2.04
• Polar Surface Area: 100.64 Å^2
• Rotatable Bonds: 6