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

• ChemBase ID: 631540
• Molecular Formular: C16H18N6S2
• Molecular Mass: 358.48432
• Monoisotopic Mass: 358.10343661
• SMILES: n1c(c2c(nc1N)CCN(c1nccs1)CC2)NCc1sccc1
• Canonical SMILES: Nc1nc(NCc2cccs2)c2c(n1)CCN(CC2)c1nccs1
• InChI: InChI=1S/C16H18N6S2/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/h1-2,5,8-9H,3-4,6-7,10H2,(H3,17,19,20,21)
• InChIKey: WBXJJIUWVOBCMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.57203
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.5192343
• LogD (pH = 7.4): 2.8478613
• Log P: 3.1381185
• Molar Refractivity: 100.5882 cm^3
• Polarizability: 35.933716 Å^3
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.34
• LOG S: -3.81
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 4