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

• ChemBase ID: 368749
• Molecular Formular: C17H27N7O
• Molecular Mass: 345.44258
• Monoisotopic Mass: 345.22770852
• SMILES: n1c(n(nc1C)CCNc1nc(nc2c1CCNCC2)COCC)C
• Canonical SMILES: CCOCc1nc(NCCn2nc(nc2C)C)c2c(n1)CCNCC2
• InChI: InChI=1S/C17H27N7O/c1-4-25-11-16-21-15-6-8-18-7-5-14(15)17(22-16)19-9-10-24-13(3)20-12(2)23-24/h18H,4-11H2,1-3H3,(H,19,21,22)
• InChIKey: USNCOFKVSMPTRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.747616
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.29549
• LogD (pH = 7.4): -1.0951377
• Log P: 0.9833617
• Molar Refractivity: 111.0224 cm^3
• Polarizability: 36.565388 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: 0.21
• LOG S: -2.2
• Polar Surface Area: 89.78 Å^2
• Rotatable Bonds: 7