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

• ChemBase ID: 680339
• Molecular Formular: C16H22N6OS
• Molecular Mass: 346.45048
• Monoisotopic Mass: 346.15758035
• SMILES: n1c(c2c(nc1N)CCN(c1nccs1)CC2)NCC1OCCC1
• Canonical SMILES: Nc1nc(NCC2CCCO2)c2c(n1)CCN(CC2)c1nccs1
• InChI: InChI=1S/C16H22N6OS/c17-15-20-13-4-7-22(16-18-5-9-24-16)6-3-12(13)14(21-15)19-10-11-2-1-8-23-11/h5,9,11H,1-4,6-8,10H2,(H3,17,19,20,21)
• InChIKey: YYJIFELZKUYUIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.587765
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.2887396
• LogD (pH = 7.4): 1.6178682
• Log P: 1.9193531
• Molar Refractivity: 97.3404 cm^3
• Polarizability: 35.02527 Å^3
• Polar Surface Area: 89.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.96
• LOG S: -2.55
• Polar Surface Area: 89.19 Å^2
• Rotatable Bonds: 4