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

• ChemBase ID: 598389
• Molecular Formular: C17H23N5O
• Molecular Mass: 313.39742
• Monoisotopic Mass: 313.19026038
• SMILES: n1c(nc2c(c1NCCOCC)CCNCC2)c1ccncc1
• Canonical SMILES: CCOCCNc1nc(nc2c1CCNCC2)c1ccncc1
• InChI: InChI=1S/C17H23N5O/c1-2-23-12-11-20-17-14-5-9-19-10-6-15(14)21-16(22-17)13-3-7-18-8-4-13/h3-4,7-8,19H,2,5-6,9-12H2,1H3,(H,20,21,22)
• InChIKey: NHZJHNDNMJHTTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.585762
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.8136389
• LogD (pH = 7.4): -0.62860566
• Log P: 1.4838045
• Molar Refractivity: 103.0107 cm^3
• Polarizability: 35.117428 Å^3
• Polar Surface Area: 71.96 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.49
• LOG S: -1.75
• Polar Surface Area: 71.96 Å^2
• Rotatable Bonds: 6