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

• ChemBase ID: 849117
• Molecular Formular: C17H20N4O2
• Molecular Mass: 312.3663
• Monoisotopic Mass: 312.1586259
• SMILES: c12c(ncnc1CCNCC2)NCC1Oc2c(OC1)cccc2
• Canonical SMILES: N1CCc2c(CC1)ncnc2NCC1COc2c(O1)cccc2
• InChI: InChI=1S/C17H20N4O2/c1-2-4-16-15(3-1)22-10-12(23-16)9-19-17-13-5-7-18-8-6-14(13)20-11-21-17/h1-4,11-12,18H,5-10H2,(H,19,20,21)
• InChIKey: YNAWOVNLBWVPHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.181866
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.7756637
• LogD (pH = 7.4): -0.67489934
• Log P: 1.4083135
• Molar Refractivity: 88.681 cm^3
• Polarizability: 33.430595 Å^3
• Polar Surface Area: 68.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.53
• LOG S: -1.78
• Polar Surface Area: 68.3 Å^2
• Rotatable Bonds: 3