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

• ChemBase ID: 751783
• Molecular Formular: C17H27N7O
• Molecular Mass: 345.44258
• Monoisotopic Mass: 345.22770852
• SMILES: c1(nc(nc2c1CCNCC2)COCC)NC(c1ncnn1CC)C
• Canonical SMILES: CCOCc1nc(NC(c2ncnn2CC)C)c2c(n1)CCNCC2
• InChI: InChI=1S/C17H27N7O/c1-4-24-17(19-11-20-24)12(3)21-16-13-6-8-18-9-7-14(13)22-15(23-16)10-25-5-2/h11-12,18H,4-10H2,1-3H3,(H,21,22,23)
• InChIKey: AJUSSYCHHVGWEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.433256
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.1304924
• LogD (pH = 7.4): -0.9293319
• Log P: 1.1469408
• Molar Refractivity: 111.0504 cm^3
• Polarizability: 36.71803 Å^3
• Polar Surface Area: 89.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.54
• LOG S: -1.17
• Polar Surface Area: 89.78 Å^2
• Rotatable Bonds: 7