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

• ChemBase ID: 382913
• Molecular Formular: C17H20N6O
• Molecular Mass: 324.3803
• Monoisotopic Mass: 324.16985929
• SMILES: n1c(nc2c(c1NCc1cn(nc1)C)CCNCC2)c1occc1
• Canonical SMILES: Cn1ncc(c1)CNc1nc(nc2c1CCNCC2)c1ccco1
• InChI: InChI=1S/C17H20N6O/c1-23-11-12(10-20-23)9-19-16-13-4-6-18-7-5-14(13)21-17(22-16)15-3-2-8-24-15/h2-3,8,10-11,18H,4-7,9H2,1H3,(H,19,21,22)
• InChIKey: XNLUZKXCQOAORW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.849709
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6671293
• LogD (pH = 7.4): -0.4699238
• Log P: 1.6110172
• Molar Refractivity: 115.2824 cm^3
• Polarizability: 34.83923 Å^3
• Polar Surface Area: 80.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.45
• LOG S: -1.48
• Polar Surface Area: 80.8 Å^2
• Rotatable Bonds: 4