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

• ChemBase ID: 614429
• Molecular Formular: C20H29N5O
• Molecular Mass: 355.47716
• Monoisotopic Mass: 355.23721057
• SMILES: c1(c2c(ncn1)CCN(Cc1occc1)CC2)N1CC(N(C)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)c1ncnc2c1CCN(CC2)Cc1ccco1)C
• InChI: InChI=1S/C20H29N5O/c1-23(2)16-5-3-9-25(13-16)20-18-7-10-24(14-17-6-4-12-26-17)11-8-19(18)21-15-22-20/h4,6,12,15-16H,3,5,7-11,13-14H2,1-2H3
• InChIKey: AUABMFVOOKKUSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -3.5790844
• LogD (pH = 7.4): -0.31325355
• Log P: 2.3209355
• Molar Refractivity: 105.7277 cm^3
• Polarizability: 39.6667 Å^3
• Polar Surface Area: 48.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.34
• LOG S: -1.93
• Polar Surface Area: 48.64 Å^2
• Rotatable Bonds: 4