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

• ChemBase ID: 704735
• Molecular Formular: C15H18N6S
• Molecular Mass: 314.40862
• Monoisotopic Mass: 314.13136561
• SMILES: c12nc(cn1ccs2)CNc1nc(nc2c1CCNCC2)C
• Canonical SMILES: Cc1nc(NCc2cn3c(n2)scc3)c2c(n1)CCNCC2
• InChI: InChI=1S/C15H18N6S/c1-10-18-13-3-5-16-4-2-12(13)14(19-10)17-8-11-9-21-6-7-22-15(21)20-11/h6-7,9,16H,2-5,8H2,1H3,(H,17,18,19)
• InChIKey: GVKVZAMLNXFPFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.356937
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.9465494
• LogD (pH = 7.4): -0.69428056
• Log P: 1.4357562
• Molar Refractivity: 100.1336 cm^3
• Polarizability: 32.54191 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: 1.13
• LOG S: -1.45
• Polar Surface Area: 67.14 Å^2
• Rotatable Bonds: 3