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

• ChemBase ID: 476025
• Molecular Formular: C18H25N5OS
• Molecular Mass: 359.489
• Monoisotopic Mass: 359.17798145
• SMILES: n1c(scc1CNc1c2c(nc(n1)C)CCN(C(=O)C)CC2)C(C)C
• Canonical SMILES: CC(=O)N1CCc2c(CC1)nc(nc2NCc1csc(n1)C(C)C)C
• InChI: InChI=1S/C18H25N5OS/c1-11(2)18-22-14(10-25-18)9-19-17-15-5-7-23(13(4)24)8-6-16(15)20-12(3)21-17/h10-11H,5-9H2,1-4H3,(H,19,20,21)
• InChIKey: VGNPNYMSQUSGPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 17.419344
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8405787
• LogD (pH = 7.4): 2.219506
• Log P: 2.227308
• Molar Refractivity: 101.0956 cm^3
• Polarizability: 37.639713 Å^3
• Polar Surface Area: 71.01 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1
• Log P: 1.12
• LOG S: -2.78
• Polar Surface Area: 71.01 Å^2