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

• ChemBase ID: 593732
• Molecular Formular: C19H27N5O2
• Molecular Mass: 357.44998
• Monoisotopic Mass: 357.21647513
• SMILES: c1(nc(nc2c1CCNCC2)COCC)NC(c1ncccc1)COC
• Canonical SMILES: COCC(c1ccccn1)Nc1nc(COCC)nc2c1CCNCC2
• InChI: InChI=1S/C19H27N5O2/c1-3-26-13-18-22-15-8-11-20-10-7-14(15)19(24-18)23-17(12-25-2)16-6-4-5-9-21-16/h4-6,9,17,20H,3,7-8,10-13H2,1-2H3,(H,22,23,24)
• InChIKey: KODUHASAYGXWTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethoxymethyl)-N-[2-methoxy-1-(pyridin-2-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC Traditional name: 2-(ethoxymethyl)-N-[2-methoxy-1-(pyridin-2-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• Synonyms: 2-(ethoxymethyl)-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: 15.848646
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.8084521
• LogD (pH = 7.4): -0.6054496
• Log P: 1.4705583
• Molar Refractivity: 102.5131 cm^3
• Polarizability: 38.808617 Å^3
• Polar Surface Area: 81.19 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.54
• LOG S: 0.04
• Polar Surface Area: 81.19 Å^2
• Rotatable Bonds: 8