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

• ChemBase ID: 794207
• Molecular Formular: C16H26N4O
• Molecular Mass: 290.40384
• Monoisotopic Mass: 290.21066147
• SMILES: n1c(nc2c(c1NCCOC)CCNCC2)C1CCCC1
• Canonical SMILES: COCCNc1nc(nc2c1CCNCC2)C1CCCC1
• InChI: InChI=1S/C16H26N4O/c1-21-11-10-18-16-13-6-8-17-9-7-14(13)19-15(20-16)12-4-2-3-5-12/h12,17H,2-11H2,1H3,(H,18,19,20)
• InChIKey: REBCESGNTYBWQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.317005
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2421978
• LogD (pH = 7.4): -0.043062814
• Log P: 2.0801234
• Molar Refractivity: 86.2335 cm^3
• Polarizability: 32.299282 Å^3
• Polar Surface Area: 59.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.5
• LOG S: -1.59
• Polar Surface Area: 59.07 Å^2
• Rotatable Bonds: 5