N4-[(2-amino-1,3-thiazol-4-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase ID: 338786
• Molecular Formular: C12H17N7S
• Molecular Mass: 291.37528
• Monoisotopic Mass: 291.12661458
• SMILES: n1c(c2c(nc1N)CCNCC2)NCc1nc(sc1)N
• Canonical SMILES: Nc1nc(NCc2csc(n2)N)c2c(n1)CCNCC2
• InChI: InChI=1S/C12H17N7S/c13-11-18-9-2-4-15-3-1-8(9)10(19-11)16-5-7-6-20-12(14)17-7/h6,15H,1-5H2,(H2,14,17)(H3,13,16,18,19)
• InChIKey: DDAKLLQMIYVKOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-[(2-amino-1,3-thiazol-4-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC Traditional name: N4-[(2-amino-1,3-thiazol-4-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• Synonyms: N~4~-[(2-amino-1,3-thiazol-4-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.617231
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -3.4964242
• LogD (pH = 7.4): -1.9741303
• Log P: 0.20361498
• Molar Refractivity: 82.0833 cm^3
• Polarizability: 29.213493 Å^3
• Polar Surface Area: 114.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: -0.06
• LOG S: -0.27
• Polar Surface Area: 114.77 Å^2
• Rotatable Bonds: 3