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

• ChemBase ID: 578756
• Molecular Formular: C17H20N6OS
• Molecular Mass: 356.4453
• Monoisotopic Mass: 356.14193029
• SMILES: n1c(c2c(nc1N)CCN(Cc1sccc1)CC2)NCc1nocc1
• Canonical SMILES: Nc1nc2CCN(CCc2c(n1)NCc1ccon1)Cc1cccs1
• InChI: InChI=1S/C17H20N6OS/c18-17-20-15-4-7-23(11-13-2-1-9-25-13)6-3-14(15)16(21-17)19-10-12-5-8-24-22-12/h1-2,5,8-9H,3-4,6-7,10-11H2,(H3,18,19,20,21)
• InChIKey: ZBPYGMSCCVQGRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.51865
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.3867545
• LogD (pH = 7.4): 0.715747
• Log P: 2.074446
• Molar Refractivity: 100.9404 cm^3
• Polarizability: 36.360867 Å^3
• Polar Surface Area: 93.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.64
• LOG S: -2.19
• Polar Surface Area: 93.1 Å^2
• Rotatable Bonds: 5