1-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-4-(thiophen-2-ylmethyl)piperazine

• ChemBase ID: 721957
• Molecular Formular: C17H23N5S
• Molecular Mass: 329.46302
• Monoisotopic Mass: 329.16741676
• SMILES: c1(c2c(ncn1)CCNCC2)N1CCN(Cc2sccc2)CC1
• Canonical SMILES: N1CCc2c(CC1)ncnc2N1CCN(CC1)Cc1cccs1
• InChI: InChI=1S/C17H23N5S/c1-2-14(23-11-1)12-21-7-9-22(10-8-21)17-15-3-5-18-6-4-16(15)19-13-20-17/h1-2,11,13,18H,3-10,12H2
• InChIKey: KHTZMJHLBBYGJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-4-(thiophen-2-ylmethyl)piperazine
• IUPAC Traditional name: 1-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-4-(thiophen-2-ylmethyl)piperazine
• Synonyms: 4-[4-(2-thienylmethyl)piperazin-1-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.0053458
• LogD (pH = 7.4): -0.273202
• Log P: 2.1534328
• Molar Refractivity: 95.7518 cm^3
• Polarizability: 35.930485 Å^3
• Polar Surface Area: 44.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.82
• LOG S: -1.29
• Polar Surface Area: 44.29 Å^2
• Rotatable Bonds: 3