1-{2,7-dimethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-4-(3-methylpyridin-4-yl)piperazine

• ChemBase ID: 672192
• Molecular Formular: C20H28N6
• Molecular Mass: 352.47652
• Monoisotopic Mass: 352.23754493
• SMILES: c1(c2c(nc(n1)C)CCN(CC2)C)N1CCN(c2c(cncc2)C)CC1
• Canonical SMILES: CN1CCc2c(CC1)nc(nc2N1CCN(CC1)c1ccncc1C)C
• InChI: InChI=1S/C20H28N6/c1-15-14-21-7-4-19(15)25-10-12-26(13-11-25)20-17-5-8-24(3)9-6-18(17)22-16(2)23-20/h4,7,14H,5-6,8-13H2,1-3H3
• InChIKey: HBZMHKFWWUIIRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2,7-dimethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-4-(3-methylpyridin-4-yl)piperazine
• IUPAC Traditional name: 1-{2,7-dimethyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-4-(3-methylpyridin-4-yl)piperazine
• Synonyms: 2,7-dimethyl-4-[4-(3-methylpyridin-4-yl)piperazin-1-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.8505663
• LogD (pH = 7.4): 1.0469838
• Log P: 2.786907
• Molar Refractivity: 107.5512 cm^3
• Polarizability: 39.520844 Å^3
• Polar Surface Area: 48.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.29
• LOG S: -2.72
• Polar Surface Area: 48.39 Å^2
• Rotatable Bonds: 2