N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase ID: 645537
• Molecular Formular: C18H27N7
• Molecular Mass: 341.45388
• Monoisotopic Mass: 341.2327939
• SMILES: n1(c(nnc1)CNc1nc(nc2c1CCNCC2)C)C1CCCCC1
• Canonical SMILES: Cc1nc(NCc2nncn2C2CCCCC2)c2c(n1)CCNCC2
• InChI: InChI=1S/C18H27N7/c1-13-22-16-8-10-19-9-7-15(16)18(23-13)20-11-17-24-21-12-25(17)14-5-3-2-4-6-14/h12,14,19H,2-11H2,1H3,(H,20,22,23)
• InChIKey: GBQSRLHGRANSNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC Traditional name: N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• Synonyms: N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.424068
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.169579
• LogD (pH = 7.4): -0.9291856
• Log P: 1.2003593
• Molar Refractivity: 101.6103 cm^3
• Polarizability: 37.060402 Å^3
• Polar Surface Area: 80.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.35
• LOG S: -1.83
• Polar Surface Area: 80.55 Å^2
• Rotatable Bonds: 4