N-(1-methoxypropan-2-yl)-7-(thiophene-2-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase ID: 549906
• Molecular Formular: C17H22N4O2S
• Molecular Mass: 346.44718
• Monoisotopic Mass: 346.14634696
• SMILES: c1(c2c(ncn1)CCN(C(=O)c1sccc1)CC2)NC(COC)C
• Canonical SMILES: COCC(Nc1ncnc2c1CCN(CC2)C(=O)c1cccs1)C
• InChI: InChI=1S/C17H22N4O2S/c1-12(10-23-2)20-16-13-5-7-21(8-6-14(13)18-11-19-16)17(22)15-4-3-9-24-15/h3-4,9,11-12H,5-8,10H2,1-2H3,(H,18,19,20)
• InChIKey: XIYRORRSDVFLGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-methoxypropan-2-yl)-7-(thiophene-2-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC Traditional name: N-(1-methoxypropan-2-yl)-7-(thiophene-2-carbonyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• Synonyms: N-(2-methoxy-1-methylethyl)-7-(2-thienylcarbonyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.809547
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7277867
• LogD (pH = 7.4): 1.7795876
• Log P: 1.7802907
• Molar Refractivity: 96.553 cm^3
• Polarizability: 35.501785 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.41
• LOG S: -2.93
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 5