3-[4-(2,5-dihydro-1H-pyrrol-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-yl]pyridine

• ChemBase ID: 731891
• Molecular Formular: C17H19N5
• Molecular Mass: 293.36626
• Monoisotopic Mass: 293.16404563
• SMILES: n1c(c2c(nc1c1cnccc1)CCNCC2)N1CC=CC1
• Canonical SMILES: N1CCc2c(CC1)c(nc(n2)c1cccnc1)N1CC=CC1
• InChI: InChI=1S/C17H19N5/c1-2-11-22(10-1)17-14-5-8-18-9-6-15(14)20-16(21-17)13-4-3-7-19-12-13/h1-4,7,12,18H,5-6,8-11H2
• InChIKey: COEBHPHPISUZSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(2,5-dihydro-1H-pyrrol-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-yl]pyridine
• IUPAC Traditional name: 3-[4-(2,5-dihydropyrrol-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-yl]pyridine
• Synonyms: 4-(2,5-dihydro-1H-pyrrol-1-yl)-2-pyridin-3-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0266763
• LogD (pH = 7.4): 0.16738503
• Log P: 2.267392
• Molar Refractivity: 99.803 cm^3
• Polarizability: 33.466652 Å^3
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.73
• LOG S: -0.95
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 2