1-{2,7-dimethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine

• ChemBase ID: 849184
• Molecular Formular: C18H27N7
• Molecular Mass: 341.45388
• Monoisotopic Mass: 341.2327939
• SMILES: c1(c2c(nc(n1)C)CCN(CC2)C)N1CCC(c2n(cnn2)C)CC1
• Canonical SMILES: CN1CCc2c(CC1)nc(nc2N1CCC(CC1)c1nncn1C)C
• InChI: InChI=1S/C18H27N7/c1-13-20-16-7-9-23(2)8-6-15(16)18(21-13)25-10-4-14(5-11-25)17-22-19-12-24(17)3/h12,14H,4-11H2,1-3H3
• InChIKey: ACWOQCQUDVYEKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2,7-dimethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine
• IUPAC Traditional name: 1-{2,7-dimethyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-4-(4-methyl-1,2,4-triazol-3-yl)piperidine
• Synonyms: 2,7-dimethyl-4-[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.5372523
• LogD (pH = 7.4): 0.29715952
• Log P: 1.0914268
• Molar Refractivity: 102.4229 cm^3
• Polarizability: 36.98498 Å^3
• Polar Surface Area: 62.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.4
• LOG S: -1.02
• Polar Surface Area: 62.97 Å^2
• Rotatable Bonds: 2