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

• ChemBase ID: 408704
• Molecular Formular: C20H29N5O
• Molecular Mass: 355.47716
• Monoisotopic Mass: 355.23721057
• SMILES: c12c(nc(nc1CCN(CC2)C1CNCCC1)C)NCCc1occc1
• Canonical SMILES: Cc1nc(NCCc2ccco2)c2c(n1)CCN(CC2)C1CCCNC1
• InChI: InChI=1S/C20H29N5O/c1-15-23-19-8-12-25(16-4-2-9-21-14-16)11-7-18(19)20(24-15)22-10-6-17-5-3-13-26-17/h3,5,13,16,21H,2,4,6-12,14H2,1H3,(H,22,23,24)
• InChIKey: BJVBROFVVVGMBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.261991
• LogD (pH = 7.4): -0.5498742
• Log P: 1.9346576
• Molar Refractivity: 105.688 cm^3
• Polarizability: 39.51657 Å^3
• Polar Surface Area: 66.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.61
• LOG S: -3.01
• Polar Surface Area: 66.22 Å^2
• Rotatable Bonds: 5