N-[2-methoxy-1-(pyridin-2-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase ID: 403099
• Molecular Formular: C16H21N5O
• Molecular Mass: 299.37084
• Monoisotopic Mass: 299.17461032
• SMILES: c1(c2c(ncn1)CCNCC2)NC(c1ncccc1)COC
• Canonical SMILES: COCC(c1ccccn1)Nc1ncnc2c1CCNCC2
• InChI: InChI=1S/C16H21N5O/c1-22-10-15(14-4-2-3-7-18-14)21-16-12-5-8-17-9-6-13(12)19-11-20-16/h2-4,7,11,15,17H,5-6,8-10H2,1H3,(H,19,20,21)
• InChIKey: FFXCHKPMKWSGSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-methoxy-1-(pyridin-2-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC Traditional name: N-[2-methoxy-1-(pyridin-2-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• Synonyms: N-(2-methoxy-1-pyridin-2-ylethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.035656
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.3968701
• LogD (pH = 7.4): -1.2940444
• Log P: 0.7869464
• Molar Refractivity: 86.6867 cm^3
• Polarizability: 32.591385 Å^3
• Polar Surface Area: 71.96 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: -0.12
• LOG S: 0.52
• Polar Surface Area: 71.96 Å^2
• Rotatable Bonds: 5