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

• ChemBase ID: 818613
• Molecular Formular: C14H16N6S
• Molecular Mass: 300.38204
• Monoisotopic Mass: 300.11571554
• SMILES: c12nc(cn1ccs2)CNc1c2c(ncn1)CCNCC2
• Canonical SMILES: N1CCc2c(CC1)ncnc2NCc1cn2c(n1)scc2
• InChI: InChI=1S/C14H16N6S/c1-3-15-4-2-12-11(1)13(18-9-17-12)16-7-10-8-20-5-6-21-14(20)19-10/h5-6,8-9,15H,1-4,7H2,(H,16,17,18)
• InChIKey: VKZWQGKAEYSYHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 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: N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• Synonyms: 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: 18.081968
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.5335171
• LogD (pH = 7.4): -1.4227694
• Log P: 0.659643
• Molar Refractivity: 95.5092 cm^3
• Polarizability: 30.781563 Å^3
• Polar Surface Area: 67.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.73
• LOG S: -1.86
• Polar Surface Area: 67.14 Å^2
• Rotatable Bonds: 3