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

• ChemBase ID: 318642
• Molecular Formular: C15H18N6S
• Molecular Mass: 314.40862
• Monoisotopic Mass: 314.13136561
• SMILES: c12n(cc(n1)CCNc1c3c(ncn1)CCNCC3)ccs2
• Canonical SMILES: N1CCc2c(CC1)ncnc2NCCc1cn2c(n1)scc2
• InChI: InChI=1S/C15H18N6S/c1(11-9-21-7-8-22-15(21)20-11)6-17-14-12-2-4-16-5-3-13(12)18-10-19-14/h7-10,16H,1-6H2,(H,17,18,19)
• InChIKey: XPQPEWWEPDDWDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.3156402
• LogD (pH = 7.4): -1.1874539
• Log P: 0.89665574
• Molar Refractivity: 100.2086 cm^3
• Polarizability: 32.544605 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: 2.29
• LOG S: -2.44
• Polar Surface Area: 67.14 Å^2
• Rotatable Bonds: 4