5-butyl-6-methyl-N4-[2-(1,3-thiazol-4-yl)ethyl]pyrimidine-2,4-diamine

• ChemBase ID: 703296
• Molecular Formular: C14H21N5S
• Molecular Mass: 291.41504
• Monoisotopic Mass: 291.1517667
• SMILES: n1c(c(c(nc1N)C)CCCC)NCCc1ncsc1
• Canonical SMILES: CCCCc1c(NCCc2cscn2)nc(nc1C)N
• InChI: InChI=1S/C14H21N5S/c1-3-4-5-12-10(2)18-14(15)19-13(12)16-7-6-11-8-20-9-17-11/h8-9H,3-7H2,1-2H3,(H3,15,16,18,19)
• InChIKey: HAGXSKQZAFPEQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-butyl-6-methyl-N4-[2-(1,3-thiazol-4-yl)ethyl]pyrimidine-2,4-diamine
• IUPAC Traditional name: 5-butyl-6-methyl-N4-[2-(1,3-thiazol-4-yl)ethyl]pyrimidine-2,4-diamine
• Synonyms: 5-butyl-6-methyl-N~4~-[2-(1,3-thiazol-4-yl)ethyl]pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.745558
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.84661734
• LogD (pH = 7.4): 2.0741196
• Log P: 2.6470792
• Molar Refractivity: 85.3099 cm^3
• Polarizability: 30.846087 Å^3
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.49
• LOG S: -4.12
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 7