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

• ChemBase ID: 602139
• Molecular Formular: C20H24N6
• Molecular Mass: 348.44476
• Monoisotopic Mass: 348.2062448
• SMILES: n1(ncc(c1)CCNc1nc(nc2c1CCNCC2)C)c1ccccc1
• Canonical SMILES: Cc1nc(NCCc2cnn(c2)c2ccccc2)c2c(n1)CCNCC2
• InChI: InChI=1S/C20H24N6/c1-15-24-19-9-11-21-10-8-18(19)20(25-15)22-12-7-16-13-23-26(14-16)17-5-3-2-4-6-17/h2-6,13-14,21H,7-12H2,1H3,(H,22,24,25)
• InChIKey: AUIXYZDIYITFAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.74368346
• LogD (pH = 7.4): 0.5064284
• Log P: 2.637957
• Molar Refractivity: 106.3181 cm^3
• Polarizability: 39.73215 Å^3
• Polar Surface Area: 67.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.4
• LOG S: -2.78
• Polar Surface Area: 67.66 Å^2
• Rotatable Bonds: 5