N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-2-phenyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase ID: 820334
• Molecular Formular: C20H24N6
• Molecular Mass: 348.44476
• Monoisotopic Mass: 348.2062448
• SMILES: n1c(c2c(nc1c1ccccc1)CCNCC2)NCc1n(nc(c1)C)C
• Canonical SMILES: Cc1nn(c(c1)CNc1nc(nc2c1CCNCC2)c1ccccc1)C
• InChI: InChI=1S/C20H24N6/c1-14-12-16(26(2)25-14)13-22-20-17-8-10-21-11-9-18(17)23-19(24-20)15-6-4-3-5-7-15/h3-7,12,21H,8-11,13H2,1-2H3,(H,22,23,24)
• InChIKey: CBLWMOKRMQZZHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.34173
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.66690576
• LogD (pH = 7.4): 0.5176851
• Log P: 2.6317766
• Molar Refractivity: 127.3605 cm^3
• Polarizability: 39.726994 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: 1.22
• LOG S: -1.77
• Polar Surface Area: 67.66 Å^2
• Rotatable Bonds: 4