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

• ChemBase ID: 454296
• Molecular Formular: C18H29N7O
• Molecular Mass: 359.46916
• Monoisotopic Mass: 359.24335858
• SMILES: n1c(n(nc1C)CCCNc1nc(nc2c1CCNCC2)COCC)C
• Canonical SMILES: CCOCc1nc(NCCCn2nc(nc2C)C)c2c(n1)CCNCC2
• InChI: InChI=1S/C18H29N7O/c1-4-26-12-17-22-16-7-10-19-9-6-15(16)18(23-17)20-8-5-11-25-14(3)21-13(2)24-25/h19H,4-12H2,1-3H3,(H,20,22,23)
• InChIKey: XWEVJNLSGAJVFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.222547
• LogD (pH = 7.4): -1.0224528
• Log P: 1.0564172
• Molar Refractivity: 115.8878 cm^3
• Polarizability: 38.401943 Å^3
• Polar Surface Area: 89.78 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.54
• LOG S: -1.27
• Polar Surface Area: 89.78 Å^2
• Rotatable Bonds: 8