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

• ChemBase ID: 719314
• Molecular Formular: C16H19N7O
• Molecular Mass: 325.36836
• Monoisotopic Mass: 325.16510826
• SMILES: n1c(nc2c(c1NCc1nc([nH]n1)C)CCNCC2)c1occc1
• Canonical SMILES: Cc1[nH]nc(n1)CNc1nc(nc2c1CCNCC2)c1ccco1
• InChI: InChI=1S/C16H19N7O/c1-10-19-14(23-22-10)9-18-15-11-4-6-17-7-5-12(11)20-16(21-15)13-3-2-8-24-13/h2-3,8,17H,4-7,9H2,1H3,(H,18,20,21)(H,19,22,23)
• InChIKey: VPIGFPKXKREBHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.914633
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.6588413
• LogD (pH = 7.4): -0.4562917
• Log P: 0.7474171
• Molar Refractivity: 103.1919 cm^3
• Polarizability: 33.974483 Å^3
• Polar Surface Area: 104.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.92
• LOG S: -1.09
• Polar Surface Area: 104.55 Å^2
• Rotatable Bonds: 4