1-(6-amino-2-{[(2-methylphenyl)methyl]sulfanyl}pyrimidin-4-yl)-4-methyl-1,4-diazepan-5-one

• ChemBase ID: 700949
• Molecular Formular: C18H23N5OS
• Molecular Mass: 357.47312
• Monoisotopic Mass: 357.16233138
• SMILES: n1c(N2CCC(=O)N(CC2)C)cc(nc1SCc1c(C)cccc1)N
• Canonical SMILES: Nc1nc(SCc2ccccc2C)nc(c1)N1CCC(=O)N(CC1)C
• InChI: InChI=1S/C18H23N5OS/c1-13-5-3-4-6-14(13)12-25-18-20-15(19)11-16(21-18)23-8-7-17(24)22(2)9-10-23/h3-6,11H,7-10,12H2,1-2H3,(H2,19,20,21)
• InChIKey: YUGOMFFZKNKHMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-amino-2-{[(2-methylphenyl)methyl]sulfanyl}pyrimidin-4-yl)-4-methyl-1,4-diazepan-5-one
• IUPAC Traditional name: 1-(6-amino-2-{[(2-methylphenyl)methyl]sulfanyl}pyrimidin-4-yl)-4-methyl-1,4-diazepan-5-one
• Synonyms: 1-{6-amino-2-[(2-methylbenzyl)thio]pyrimidin-4-yl}-4-methyl-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4723145
• LogD (pH = 7.4): 2.8179536
• Log P: 3.1427689
• Molar Refractivity: 105.3168 cm^3
• Polarizability: 38.616776 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.84
• LOG S: -4.23
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 4