4-[7-(1-methyl-1H-pyrazole-5-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]thiomorpholine

• ChemBase ID: 786914
• Molecular Formular: C17H22N6OS
• Molecular Mass: 358.46118
• Monoisotopic Mass: 358.15758035
• SMILES: c1(C(=O)N2CCc3c(N4CCSCC4)ncnc3CC2)n(ncc1)C
• Canonical SMILES: O=C(c1ccnn1C)N1CCc2c(CC1)ncnc2N1CCSCC1
• InChI: InChI=1S/C17H22N6OS/c1-21-15(2-5-20-21)17(24)23-6-3-13-14(4-7-23)18-12-19-16(13)22-8-10-25-11-9-22/h2,5,12H,3-4,6-11H2,1H3
• InChIKey: XJWIQYAEJLIHHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[7-(1-methyl-1H-pyrazole-5-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]thiomorpholine
• IUPAC Traditional name: 4-[7-(2-methylpyrazole-3-carbonyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl]thiomorpholine
• Synonyms: 7-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-4-thiomorpholin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.79836595
• LogD (pH = 7.4): 0.84151596
• Log P: 0.8420955
• Molar Refractivity: 112.5766 cm^3
• Polarizability: 37.0421 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -1.38
• LOG S: -1.95
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 2