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

• ChemBase ID: 697456
• Molecular Formular: C20H27N5O
• Molecular Mass: 353.46128
• Monoisotopic Mass: 353.22156051
• SMILES: c12c(nc(nc1CCN(CC2)Cc1ccncc1)COCC)NCC=C
• Canonical SMILES: C=CCNc1nc(COCC)nc2c1CCN(CC2)Cc1ccncc1
• InChI: InChI=1S/C20H27N5O/c1-3-9-22-20-17-7-12-25(14-16-5-10-21-11-6-16)13-8-18(17)23-19(24-20)15-26-4-2/h3,5-6,10-11H,1,4,7-9,12-15H2,2H3,(H,22,23,24)
• InChIKey: GJHQHWOKIUZQAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethoxymethyl)-N-(prop-2-en-1-yl)-7-(pyridin-4-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC Traditional name: 2-(ethoxymethyl)-N-(prop-2-en-1-yl)-7-(pyridin-4-ylmethyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• Synonyms: N-allyl-2-(ethoxymethyl)-7-(pyridin-4-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.633526
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.36041307
• LogD (pH = 7.4): 1.4496979
• Log P: 2.3946054
• Molar Refractivity: 106.7039 cm^3
• Polarizability: 39.712673 Å^3
• Polar Surface Area: 63.17 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.34
• LOG S: -1.47
• Polar Surface Area: 63.17 Å^2
• Rotatable Bonds: 8