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

• ChemBase ID: 766933
• Molecular Formular: C16H26N4
• Molecular Mass: 274.40444
• Monoisotopic Mass: 274.21574685
• SMILES: c1(nc(nc2c1CCNCC2)C)NCCC1CCCC1
• Canonical SMILES: Cc1nc(NCCC2CCCC2)c2c(n1)CCNCC2
• InChI: InChI=1S/C16H26N4/c1-12-19-15-8-10-17-9-7-14(15)16(20-12)18-11-6-13-4-2-3-5-13/h13,17H,2-11H2,1H3,(H,18,19,20)
• InChIKey: DPYBJRHOKJCZRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.79745275
• LogD (pH = 7.4): 0.45310923
• Log P: 2.5847208
• Molar Refractivity: 84.4108 cm^3
• Polarizability: 31.60988 Å^3
• Polar Surface Area: 49.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.48
• LOG S: -3.17
• Polar Surface Area: 49.84 Å^2
• Rotatable Bonds: 4