N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase ID: 860530
• Molecular Formular: C18H22N4O3
• Molecular Mass: 342.39228
• Monoisotopic Mass: 342.16919058
• SMILES: c12c(ncnc1CCNCC2)NCc1c(cc2c(c1)OCCO2)OC
• Canonical SMILES: COc1cc2OCCOc2cc1CNc1ncnc2c1CCNCC2
• InChI: InChI=1S/C18H22N4O3/c1-23-15-9-17-16(24-6-7-25-17)8-12(15)10-20-18-13-2-4-19-5-3-14(13)21-11-22-18/h8-9,11,19H,2-7,10H2,1H3,(H,20,21,22)
• InChIKey: AFPIGQIOOBWANE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC Traditional name: N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• Synonyms: N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.184015
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.0699127
• LogD (pH = 7.4): -0.96901494
• Log P: 1.1136274
• Molar Refractivity: 95.9976 cm^3
• Polarizability: 35.956127 Å^3
• Polar Surface Area: 77.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.17
• LOG S: -1.69
• Polar Surface Area: 77.53 Å^2
• Rotatable Bonds: 4