1-(3-methylpyridin-4-yl)-4-{[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}-1,4-diazepane

• ChemBase ID: 357416
• Molecular Formular: C20H23N5S
• Molecular Mass: 365.49512
• Monoisotopic Mass: 365.16741676
• SMILES: c1(c2sccc2)ncc(CN2CCN(c3c(cncc3)C)CCC2)cn1
• Canonical SMILES: Cc1cnccc1N1CCCN(CC1)Cc1cnc(nc1)c1cccs1
• InChI: InChI=1S/C20H23N5S/c1-16-12-21-6-5-18(16)25-8-3-7-24(9-10-25)15-17-13-22-20(23-14-17)19-4-2-11-26-19/h2,4-6,11-14H,3,7-10,15H2,1H3
• InChIKey: IXUIHJYQLMUMKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methylpyridin-4-yl)-4-{[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}-1,4-diazepane
• IUPAC Traditional name: 1-(3-methylpyridin-4-yl)-4-{[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}-1,4-diazepane
• Synonyms: 1-(3-methyl-4-pyridinyl)-4-{[2-(2-thienyl)-5-pyrimidinyl]methyl}-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.3768447
• LogD (pH = 7.4): 1.4643933
• Log P: 3.1323752
• Molar Refractivity: 117.8643 cm^3
• Polarizability: 40.929688 Å^3
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.75
• LOG S: -3.21
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 4