7-({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)-2-methyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase ID: 532884
• Molecular Formular: C17H24N4OS
• Molecular Mass: 332.46366
• Monoisotopic Mass: 332.16708241
• SMILES: c12c(=O)[nH]c(nc1CCN(Cc1scc(c1)CN(C)C)CC2)C
• Canonical SMILES: CN(Cc1csc(c1)CN1CCc2c(CC1)nc([nH]c2=O)C)C
• InChI: InChI=1S/C17H24N4OS/c1-12-18-16-5-7-21(6-4-15(16)17(22)19-12)10-14-8-13(11-23-14)9-20(2)3/h8,11H,4-7,9-10H2,1-3H3,(H,18,19,22)
• InChIKey: AOBDESMOZBPUMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)-2-methyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC Traditional name: 7-({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)-2-methyl-3H,5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• Synonyms: 7-({4-[(dimethylamino)methyl]-2-thienyl}methyl)-2-methyl-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.437185
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.597054
• LogD (pH = 7.4): -1.2467701
• Log P: 0.43474346
• Molar Refractivity: 95.9754 cm^3
• Polarizability: 36.205086 Å^3
• Polar Surface Area: 47.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.4
• LOG S: -2.82
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 4