N2,N4-dimethyl-N2-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}pyrimidine-2,4-diamine

• ChemBase ID: 574403
• Molecular Formular: C13H19N5S
• Molecular Mass: 277.38846
• Monoisotopic Mass: 277.13611663
• SMILES: n1c(N(Cc2nc(sc2)C(C)C)C)nccc1NC
• Canonical SMILES: CNc1ccnc(n1)N(Cc1csc(n1)C(C)C)C
• InChI: InChI=1S/C13H19N5S/c1-9(2)12-16-10(8-19-12)7-18(4)13-15-6-5-11(14-3)17-13/h5-6,8-9H,7H2,1-4H3,(H,14,15,17)
• InChIKey: STHKODPTWAQIGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N2,N4-dimethyl-N2-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}pyrimidine-2,4-diamine
• IUPAC Traditional name: N2-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N2,N4-dimethylpyrimidine-2,4-diamine
• Synonyms: N~2~-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N~2~,N~4~-dimethylpyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5181173
• LogD (pH = 7.4): 2.5842907
• Log P: 2.7351255
• Molar Refractivity: 80.5451 cm^3
• Polarizability: 29.161243 Å^3
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.94
• LOG S: -3.74
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 5