N4-[3-(furan-2-yl)propyl]-N2,N2-dimethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase ID: 528383
• Molecular Formular: C17H25N5O
• Molecular Mass: 315.4133
• Monoisotopic Mass: 315.20591045
• SMILES: n1c(nc2c(c1NCCCc1occc1)CCNCC2)N(C)C
• Canonical SMILES: CN(c1nc(NCCCc2ccco2)c2c(n1)CCNCC2)C
• InChI: InChI=1S/C17H25N5O/c1-22(2)17-20-15-8-11-18-10-7-14(15)16(21-17)19-9-3-5-13-6-4-12-23-13/h4,6,12,18H,3,5,7-11H2,1-2H3,(H,19,20,21)
• InChIKey: ADQKSJCPIVLGRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-[3-(furan-2-yl)propyl]-N2,N2-dimethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC Traditional name: N4-[3-(furan-2-yl)propyl]-N2,N2-dimethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• Synonyms: N~4~-[3-(2-furyl)propyl]-N~2~,N~2~-dimethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3323345
• LogD (pH = 7.4): 0.0135664465
• Log P: 2.1825652
• Molar Refractivity: 94.8525 cm^3
• Polarizability: 34.41274 Å^3
• Polar Surface Area: 66.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.26
• LOG S: -3.28
• Polar Surface Area: 66.22 Å^2
• Rotatable Bonds: 6