2-ethyl-N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase ID: 684392
• Molecular Formular: C16H20N6S
• Molecular Mass: 328.4352
• Monoisotopic Mass: 328.14701567
• SMILES: c12nc(cn1ccs2)CNc1nc(nc2c1CCNCC2)CC
• Canonical SMILES: CCc1nc(NCc2cn3c(n2)scc3)c2c(n1)CCNCC2
• InChI: InChI=1S/C16H20N6S/c1-2-14-20-13-4-6-17-5-3-12(13)15(21-14)18-9-11-10-22-7-8-23-16(22)19-11/h7-8,10,17H,2-6,9H2,1H3,(H,18,20,21)
• InChIKey: LHOANFLSFKXOAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC Traditional name: 2-ethyl-N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• Synonyms: 2-ethyl-N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.32805
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2706895
• LogD (pH = 7.4): -0.04218139
• Log P: 2.084726
• Molar Refractivity: 104.7605 cm^3
• Polarizability: 34.377686 Å^3
• Polar Surface Area: 67.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.54
• LOG S: -2.76
• Polar Surface Area: 67.14 Å^2
• Rotatable Bonds: 4