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

• ChemBase ID: 371073
• Molecular Formular: C16H18N8S
• Molecular Mass: 354.43272
• Monoisotopic Mass: 354.13751362
• SMILES: n1c(c2c(nc1N)CCNCC2)NCc1nc(sc1)c1nccnc1
• Canonical SMILES: Nc1nc(NCc2csc(n2)c2cnccn2)c2c(n1)CCNCC2
• InChI: InChI=1S/C16H18N8S/c17-16-23-12-2-4-18-3-1-11(12)14(24-16)21-7-10-9-25-15(22-10)13-8-19-5-6-20-13/h5-6,8-9,18H,1-4,7H2,(H3,17,21,23,24)
• InChIKey: AZMJVRZKMFEWDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-{[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC Traditional name: N4-{[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• Synonyms: N~4~-[(2-pyrazin-2-yl-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: 17.534853
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -3.3469834
• LogD (pH = 7.4): -1.8537726
• Log P: 0.32356665
• Molar Refractivity: 108.3254 cm^3
• Polarizability: 36.556744 Å^3
• Polar Surface Area: 114.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 1.13
• LOG S: -1.74
• Polar Surface Area: 114.53 Å^2
• Rotatable Bonds: 4