1-(furan-2-carbonyl)-N-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidin-3-amine

• ChemBase ID: 837372
• Molecular Formular: C18H23N5O2
• Molecular Mass: 341.40752
• Monoisotopic Mass: 341.185175
• SMILES: N1(C(=O)c2occc2)CC(Nc2c3c(ncn2)CCNCC3)CCC1
• Canonical SMILES: O=C(c1ccco1)N1CCCC(C1)Nc1ncnc2c1CCNCC2
• InChI: InChI=1S/C18H23N5O2/c24-18(16-4-2-10-25-16)23-9-1-3-13(11-23)22-17-14-5-7-19-8-6-15(14)20-12-21-17/h2,4,10,12-13,19H,1,3,5-9,11H2,(H,20,21,22)
• InChIKey: OPGAKZRNUGWUJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-carbonyl)-N-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidin-3-amine
• IUPAC Traditional name: 1-(furan-2-carbonyl)-N-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidin-3-amine
• Synonyms: N-[1-(2-furoyl)piperidin-3-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.404175
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.524353
• LogD (pH = 7.4): -1.4234592
• Log P: 0.65921754
• Molar Refractivity: 96.5273 cm^3
• Polarizability: 35.488834 Å^3
• Polar Surface Area: 83.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.62
• LOG S: -2.22
• Polar Surface Area: 83.29 Å^2
• Rotatable Bonds: 3