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

• ChemBase ID: 417456
• Molecular Formular: C14H20N6S
• Molecular Mass: 304.4138
• Monoisotopic Mass: 304.14701567
• SMILES: c1(nc(nc2c1CCNCC2)N)NC(c1nccs1)CC
• Canonical SMILES: CCC(c1nccs1)Nc1nc(N)nc2c1CCNCC2
• InChI: InChI=1S/C14H20N6S/c1-2-10(13-17-7-8-21-13)18-12-9-3-5-16-6-4-11(9)19-14(15)20-12/h7-8,10,16H,2-6H2,1H3,(H3,15,18,19,20)
• InChIKey: WZVBDHDNCBBZMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.975727
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.2187247
• LogD (pH = 7.4): -0.74432963
• Log P: 1.4312721
• Molar Refractivity: 86.7767 cm^3
• Polarizability: 31.735044 Å^3
• Polar Surface Area: 88.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.71
• LOG S: -1.87
• Polar Surface Area: 88.75 Å^2
• Rotatable Bonds: 4