1-{2-methyl-4-[({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}ethan-1-one

• ChemBase ID: 848415
• Molecular Formular: C17H21N7OS
• Molecular Mass: 371.45994
• Monoisotopic Mass: 371.15282933
• SMILES: c12n(nc(s1)C)cc(n2)CNc1c2c(nc(n1)C)CCN(C(=O)C)CC2
• Canonical SMILES: CC(=O)N1CCc2c(CC1)nc(nc2NCc1cn2c(n1)sc(n2)C)C
• InChI: InChI=1S/C17H21N7OS/c1-10-19-15-5-7-23(12(3)25)6-4-14(15)16(20-10)18-8-13-9-24-17(21-13)26-11(2)22-24/h9H,4-8H2,1-3H3,(H,18,19,20)
• InChIKey: LTQPXZSARKTQMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-methyl-4-[({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}ethan-1-one
• IUPAC Traditional name: 1-{2-methyl-4-[({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)amino]-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl}ethanone
• Synonyms: 7-acetyl-2-methyl-N-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.383202
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.8604503
• LogD (pH = 7.4): 1.2406646
• Log P: 1.2484819
• Molar Refractivity: 122.2369 cm^3
• Polarizability: 37.000877 Å^3
• Polar Surface Area: 88.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.44
• LOG S: -2.28
• Polar Surface Area: 88.31 Å^2
• Rotatable Bonds: 3