1-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-4-(1H-1,2,4-triazole-3-carbonyl)piperazine

• ChemBase ID: 398853
• Molecular Formular: C15H20N8O
• Molecular Mass: 328.3723
• Monoisotopic Mass: 328.1760073
• SMILES: c1(C(=O)N2CCN(c3c4c(ncn3)CCNCC4)CC2)nc[nH]n1
• Canonical SMILES: O=C(c1n[nH]cn1)N1CCN(CC1)c1ncnc2c1CCNCC2
• InChI: InChI=1S/C15H20N8O/c24-15(13-18-10-20-21-13)23-7-5-22(6-8-23)14-11-1-3-16-4-2-12(11)17-9-19-14/h9-10,16H,1-8H2,(H,18,20,21)
• InChIKey: IEVOCRZJBVJOHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• IUPAC Traditional name: 1-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• Synonyms: 4-[4-(1H-1,2,4-triazol-3-ylcarbonyl)piperazin-1-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.203936
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -3.3753438
• LogD (pH = 7.4): -2.1761026
• Log P: -1.4532719
• Molar Refractivity: 91.7134 cm^3
• Polarizability: 32.7602 Å^3
• Polar Surface Area: 102.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -2.53
• LOG S: -0.74
• Polar Surface Area: 102.93 Å^2
• Rotatable Bonds: 2