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

• ChemBase ID: 329392
• Molecular Formular: C15H22N6S2
• Molecular Mass: 350.50538
• Monoisotopic Mass: 350.13473673
• SMILES: n1c(c2c(nc1N)CCNCC2)NCCc1nc(sc1)CSC
• Canonical SMILES: CSCc1scc(n1)CCNc1nc(N)nc2c1CCNCC2
• InChI: InChI=1S/C15H22N6S2/c1-22-9-13-19-10(8-23-13)2-7-18-14-11-3-5-17-6-4-12(11)20-15(16)21-14/h8,17H,2-7,9H2,1H3,(H3,16,18,20,21)
• InChIKey: NCSWXBAYUAJMIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.600546
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.3815312
• LogD (pH = 7.4): -0.8581602
• Log P: 1.321943
• Molar Refractivity: 99.5299 cm^3
• Polarizability: 36.55599 Å^3
• Polar Surface Area: 88.75 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.87
• LOG S: -2.35
• Polar Surface Area: 88.75 Å^2
• Rotatable Bonds: 6