4-[7-(furan-2-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]thiomorpholine

• ChemBase ID: 432340
• Molecular Formular: C17H22N4OS
• Molecular Mass: 330.44778
• Monoisotopic Mass: 330.15143234
• SMILES: c1(c2c(ncn1)CCN(Cc1occc1)CC2)N1CCSCC1
• Canonical SMILES: S1CCN(CC1)c1ncnc2c1CCN(CC2)Cc1ccco1
• InChI: InChI=1S/C17H22N4OS/c1-2-14(22-9-1)12-20-5-3-15-16(4-6-20)18-13-19-17(15)21-7-10-23-11-8-21/h1-2,9,13H,3-8,10-12H2
• InChIKey: NAFZPDLBTJNSLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[7-(furan-2-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]thiomorpholine
• IUPAC Traditional name: 4-[7-(furan-2-ylmethyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl]thiomorpholine
• Synonyms: 7-(2-furylmethyl)-4-thiomorpholin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.4258077
• LogD (pH = 7.4): 1.3533312
• Log P: 2.1978853
• Molar Refractivity: 95.8575 cm^3
• Polarizability: 35.680405 Å^3
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.34
• LOG S: -1.75
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 3