1-(6-amino-2-{[(4-methylphenyl)methyl]sulfanyl}pyrimidin-4-yl)azepan-4-amine

• ChemBase ID: 864064
• Molecular Formular: C18H25N5S
• Molecular Mass: 343.4896
• Monoisotopic Mass: 343.18306683
• SMILES: n1c(N2CCC(N)CCC2)cc(nc1SCc1ccc(cc1)C)N
• Canonical SMILES: NC1CCCN(CC1)c1nc(SCc2ccc(cc2)C)nc(c1)N
• InChI: InChI=1S/C18H25N5S/c1-13-4-6-14(7-5-13)12-24-18-21-16(20)11-17(22-18)23-9-2-3-15(19)8-10-23/h4-7,11,15H,2-3,8-10,12,19H2,1H3,(H2,20,21,22)
• InChIKey: QLKVVXVFVJWKMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0116911
• LogD (pH = 7.4): 0.84282184
• Log P: 3.6874285
• Molar Refractivity: 104.9126 cm^3
• Polarizability: 38.937317 Å^3
• Polar Surface Area: 81.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.77
• LOG S: -3.92
• Polar Surface Area: 81.06 Å^2
• Rotatable Bonds: 4