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

• ChemBase ID: 790868
• Molecular Formular: C19H23N7
• Molecular Mass: 349.43282
• Monoisotopic Mass: 349.20149377
• SMILES: n1c(c2c(nc1c1ccccc1)CCNCC2)NCC(n1ncnc1)C
• Canonical SMILES: CC(n1cncn1)CNc1nc(nc2c1CCNCC2)c1ccccc1
• InChI: InChI=1S/C19H23N7/c1-14(26-13-21-12-23-26)11-22-19-16-7-9-20-10-8-17(16)24-18(25-19)15-5-3-2-4-6-15/h2-6,12-14,20H,7-11H2,1H3,(H,22,24,25)
• InChIKey: HACSDKUSGGYPHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.335487
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.0203534
• LogD (pH = 7.4): 0.16377771
• Log P: 2.2789185
• Molar Refractivity: 125.9608 cm^3
• Polarizability: 38.919247 Å^3
• Polar Surface Area: 80.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.55
• LOG S: -1.21
• Polar Surface Area: 80.55 Å^2
• Rotatable Bonds: 5