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

• ChemBase ID: 426037
• Molecular Formular: C20H24N6
• Molecular Mass: 348.44476
• Monoisotopic Mass: 348.2062448
• SMILES: n1c(nc2c(c1NCCCn1nccc1)CCNCC2)c1ccccc1
• Canonical SMILES: N1CCc2c(CC1)nc(nc2NCCCn1cccn1)c1ccccc1
• InChI: InChI=1S/C20H24N6/c1-2-6-16(7-3-1)19-24-18-9-13-21-12-8-17(18)20(25-19)22-10-4-14-26-15-5-11-23-26/h1-3,5-7,11,15,21H,4,8-10,12-14H2,(H,22,24,25)
• InChIKey: NMYUNSHRNACURZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-N-[3-(1H-pyrazol-1-yl)propyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC Traditional name: 2-phenyl-N-[3-(pyrazol-1-yl)propyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• Synonyms: 2-phenyl-N-[3-(1H-pyrazol-1-yl)propyl]-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): -0.6024721
• LogD (pH = 7.4): 0.5817835
• Log P: 2.6973631
• Molar Refractivity: 127.2333 cm^3
• Polarizability: 39.81225 Å^3
• Polar Surface Area: 67.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.56
• LOG S: -2.06
• Polar Surface Area: 67.66 Å^2
• Rotatable Bonds: 6