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

• ChemBase ID: 684304
• Molecular Formular: C19H24N4O2
• Molecular Mass: 340.41946
• Monoisotopic Mass: 340.18992603
• SMILES: c1(nc(nc2c1CCNCC2)C)NCCC1Oc2c(OC1)cccc2
• Canonical SMILES: Cc1nc(NCCC2COc3c(O2)cccc3)c2c(n1)CCNCC2
• InChI: InChI=1S/C19H24N4O2/c1-13-22-16-8-10-20-9-7-15(16)19(23-13)21-11-6-14-12-24-17-4-2-3-5-18(17)25-14/h2-5,14,20H,6-12H2,1H3,(H,21,22,23)
• InChIKey: KDYCMFVFFYESGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.3757486
• LogD (pH = 7.4): -0.125278
• Log P: 2.0063133
• Molar Refractivity: 98.1708 cm^3
• Polarizability: 37.03364 Å^3
• Polar Surface Area: 68.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.0
• LOG S: -3.23
• Polar Surface Area: 68.3 Å^2
• Rotatable Bonds: 4