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

• ChemBase ID: 375923
• Molecular Formular: C19H23N7
• Molecular Mass: 349.43282
• Monoisotopic Mass: 349.20149377
• SMILES: n1c(nc2c(c1NCCCn1cncc1)CCNCC2)c1ccncc1
• Canonical SMILES: N1CCc2c(CC1)nc(nc2NCCCn1cncc1)c1ccncc1
• InChI: InChI=1S/C19H23N7/c1(12-26-13-11-22-14-26)6-23-19-16-4-9-21-10-5-17(16)24-18(25-19)15-2-7-20-8-3-15/h2-3,7-8,11,13-14,21H,1,4-6,9-10,12H2,(H,23,24,25)
• InChIKey: COPKKEIWYCNDRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-imidazol-1-yl)propyl]-2-(pyridin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC Traditional name: N-[3-(imidazol-1-yl)propyl]-2-(pyridin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• Synonyms: N-[3-(1H-imidazol-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): -2.7779117
• LogD (pH = 7.4): -1.0183263
• Log P: 1.1706667
• Molar Refractivity: 114.0245 cm^3
• Polarizability: 38.912823 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: 1.24
• LOG S: -1.8
• Polar Surface Area: 80.55 Å^2
• Rotatable Bonds: 6