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

• ChemBase ID: 614308
• Molecular Formular: C19H23N7
• Molecular Mass: 349.43282
• Monoisotopic Mass: 349.20149377
• SMILES: n1c(nc2c(c1NCCCn1nccc1)CCNCC2)c1ccncc1
• Canonical SMILES: N1CCc2c(CC1)nc(nc2NCCCn1cccn1)c1ccncc1
• InChI: InChI=1S/C19H23N7/c1(13-26-14-2-8-23-26)7-22-19-16-5-11-21-12-6-17(16)24-18(25-19)15-3-9-20-10-4-15/h2-4,8-10,14,21H,1,5-7,11-13H2,(H,22,24,25)
• InChIKey: UMLHYJSRFIFKDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.8345643
• LogD (pH = 7.4): -0.6493423
• Log P: 1.4635961
• Molar Refractivity: 125.0764 cm^3
• Polarizability: 38.906883 Å^3
• Polar Surface Area: 80.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.3
• LOG S: -2.31
• Polar Surface Area: 80.55 Å^2
• Rotatable Bonds: 6