1-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine

• ChemBase ID: 827210
• Molecular Formular: C19H23N7
• Molecular Mass: 349.43282
• Monoisotopic Mass: 349.20149377
• SMILES: c1(n2c(nn1)cccc2)C1CN(c2c3c(ncn2)CCNCC3)CCC1
• Canonical SMILES: N1CCc2c(CC1)ncnc2N1CCCC(C1)c1nnc2n1cccc2
• InChI: InChI=1S/C19H23N7/c1-2-11-26-17(5-1)23-24-18(26)14-4-3-10-25(12-14)19-15-6-8-20-9-7-16(15)21-13-22-19/h1-2,5,11,13-14,20H,3-4,6-10,12H2
• InChIKey: OKLSWYJQUKUNPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine
• IUPAC Traditional name: 1-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine
• Synonyms: 4-(3-[1,2,4]triazolo[4,3-a]pyridin-3-ylpiperidin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.138458
• LogD (pH = 7.4): -1.0347732
• Log P: 1.0434852
• Molar Refractivity: 104.3767 cm^3
• Polarizability: 37.75467 Å^3
• Polar Surface Area: 71.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.84
• LOG S: -1.46
• Polar Surface Area: 71.24 Å^2
• Rotatable Bonds: 2