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

• ChemBase ID: 745809
• Molecular Formular: C15H20N4O
• Molecular Mass: 272.3455
• Monoisotopic Mass: 272.16371128
• SMILES: c1(nc(nc2c1CCNCC2)C)NCCc1occc1
• Canonical SMILES: Cc1nc(NCCc2ccco2)c2c(n1)CCNCC2
• InChI: InChI=1S/C15H20N4O/c1-11-18-14-6-8-16-7-5-13(14)15(19-11)17-9-4-12-3-2-10-20-12/h2-3,10,16H,4-9H2,1H3,(H,17,18,19)
• InChIKey: KIVLQQXPYPURBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.883656
• LogD (pH = 7.4): -0.6335088
• Log P: 1.4980062
• Molar Refractivity: 80.4577 cm^3
• Polarizability: 29.513227 Å^3
• Polar Surface Area: 62.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.67
• LOG S: -1.6
• Polar Surface Area: 62.98 Å^2
• Rotatable Bonds: 4