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

• ChemBase ID: 324827
• Molecular Formular: C19H22N6
• Molecular Mass: 334.41818
• Monoisotopic Mass: 334.19059473
• SMILES: n1c(c2c(nc1c1ccccc1)CCNCC2)NCc1cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)CNc1nc(nc2c1CCNCC2)c1ccccc1
• InChI: InChI=1S/C19H22N6/c1-25-13-14(12-22-25)11-21-19-16-7-9-20-10-8-17(16)23-18(24-19)15-5-3-2-4-6-15/h2-6,12-13,20H,7-11H2,1H3,(H,21,23,24)
• InChIKey: QJVLAPWVMMFIKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.182192
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.7428805
• LogD (pH = 7.4): 0.4410436
• Log P: 2.555421
• Molar Refractivity: 122.8915 cm^3
• Polarizability: 37.963673 Å^3
• Polar Surface Area: 67.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.76
• LOG S: -1.28
• Polar Surface Area: 67.66 Å^2
• Rotatable Bonds: 4