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

• ChemBase ID: 833825
• Molecular Formular: C17H21N7O
• Molecular Mass: 339.39494
• Monoisotopic Mass: 339.18075833
• SMILES: n1c(nc2c(c1NCCCn1ncnc1)CCNCC2)c1occc1
• Canonical SMILES: N1CCc2c(CC1)nc(nc2NCCCn1cncn1)c1ccco1
• InChI: InChI=1S/C17H21N7O/c1-3-15(25-10-1)17-22-14-5-8-18-7-4-13(14)16(23-17)20-6-2-9-24-12-19-11-21-24/h1,3,10-12,18H,2,4-9H2,(H,20,22,23)
• InChIKey: DZBBNRRQQHPXQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.2814915
• LogD (pH = 7.4): -1.0850503
• Log P: 0.99707544
• Molar Refractivity: 118.7983 cm^3
• Polarizability: 35.81243 Å^3
• Polar Surface Area: 93.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.68
• LOG S: -1.4
• Polar Surface Area: 93.69 Å^2
• Rotatable Bonds: 6