1-{4-[(oxolan-3-yl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}-2-(thiophen-2-yl)ethan-1-one

• ChemBase ID: 635268
• Molecular Formular: C18H22N4O2S
• Molecular Mass: 358.45788
• Monoisotopic Mass: 358.14634696
• SMILES: c1(c2c(ncn1)CCN(C(=O)Cc1sccc1)CC2)NC1CCOC1
• Canonical SMILES: O=C(N1CCc2c(CC1)ncnc2NC1COCC1)Cc1cccs1
• InChI: InChI=1S/C18H22N4O2S/c23-17(10-14-2-1-9-25-14)22-6-3-15-16(4-7-22)19-12-20-18(15)21-13-5-8-24-11-13/h1-2,9,12-13H,3-8,10-11H2,(H,19,20,21)
• InChIKey: JUDKZVXSYNSETC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(oxolan-3-yl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}-2-(thiophen-2-yl)ethan-1-one
• IUPAC Traditional name: 1-[4-(oxolan-3-ylamino)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-2-(thiophen-2-yl)ethanone
• Synonyms: N-(tetrahydrofuran-3-yl)-7-(2-thienylacetyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.497732
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2399466
• LogD (pH = 7.4): 1.291385
• Log P: 1.2920829
• Molar Refractivity: 98.7522 cm^3
• Polarizability: 36.810722 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.32
• LOG S: -2.94
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 4