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

• ChemBase ID: 840149
• Molecular Formular: C18H20N4O2
• Molecular Mass: 324.377
• Monoisotopic Mass: 324.1586259
• SMILES: n1c(nc2c(c1NCc1oc(cc1)C)CCNCC2)c1occc1
• Canonical SMILES: Cc1ccc(o1)CNc1nc(nc2c1CCNCC2)c1ccco1
• InChI: InChI=1S/C18H20N4O2/c1-12-4-5-13(24-12)11-20-17-14-6-8-19-9-7-15(14)21-18(22-17)16-3-2-10-23-16/h2-5,10,19H,6-9,11H2,1H3,(H,20,21,22)
• InChIKey: UMKHSULXFXCKQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.56983
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7975567
• LogD (pH = 7.4): 0.399926
• Log P: 2.4804113
• Molar Refractivity: 103.9196 cm^3
• Polarizability: 34.899487 Å^3
• Polar Surface Area: 76.12 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: 1.23
• LOG S: -1.61
• Polar Surface Area: 76.12 Å^2
• Rotatable Bonds: 4