1-{[2-(butan-2-ylsulfanyl)pyrimidin-5-yl]methyl}-4-(pyridin-2-ylmethyl)-1,4-diazepane

• ChemBase ID: 749210
• Molecular Formular: C20H29N5S
• Molecular Mass: 371.54276
• Monoisotopic Mass: 371.21436695
• SMILES: c1(ncc(CN2CCN(Cc3ncccc3)CCC2)cn1)SC(CC)C
• Canonical SMILES: CCC(Sc1ncc(cn1)CN1CCCN(CC1)Cc1ccccn1)C
• InChI: InChI=1S/C20H29N5S/c1-3-17(2)26-20-22-13-18(14-23-20)15-24-9-6-10-25(12-11-24)16-19-7-4-5-8-21-19/h4-5,7-8,13-14,17H,3,6,9-12,15-16H2,1-2H3
• InChIKey: VDOXAOBXYRUJFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(butan-2-ylsulfanyl)pyrimidin-5-yl]methyl}-4-(pyridin-2-ylmethyl)-1,4-diazepane
• IUPAC Traditional name: 1-(pyridin-2-ylmethyl)-4-{[2-(sec-butylsulfanyl)pyrimidin-5-yl]methyl}-1,4-diazepane
• Synonyms: 1-{[2-(sec-butylthio)pyrimidin-5-yl]methyl}-4-(pyridin-2-ylmethyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.6899182
• LogD (pH = 7.4): 2.4047127
• Log P: 2.8818367
• Molar Refractivity: 110.6087 cm^3
• Polarizability: 42.901207 Å^3
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.86
• LOG S: -1.19
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 7