N,N-dimethyl-5-{[methyl({[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl})amino]methyl}pyrimidin-2-amine

• ChemBase ID: 825677
• Molecular Formular: C15H23N5S
• Molecular Mass: 305.44162
• Monoisotopic Mass: 305.16741676
• SMILES: n1c(scc1CN(Cc1cnc(nc1)N(C)C)C)C(C)C
• Canonical SMILES: CN(Cc1csc(n1)C(C)C)Cc1cnc(nc1)N(C)C
• InChI: InChI=1S/C15H23N5S/c1-11(2)14-18-13(10-21-14)9-20(5)8-12-6-16-15(17-7-12)19(3)4/h6-7,10-11H,8-9H2,1-5H3
• InChIKey: ZHCLWCLBLNMKKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-5-{[methyl({[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl})amino]methyl}pyrimidin-2-amine
• IUPAC Traditional name: 5-({[(2-isopropyl-1,3-thiazol-4-yl)methyl](methyl)amino}methyl)-N,N-dimethylpyrimidin-2-amine
• Synonyms: 5-{[[(2-isopropyl-1,3-thiazol-4-yl)methyl](methyl)amino]methyl}-N,N-dimethyl-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.9655052
• LogD (pH = 7.4): 2.591048
• Log P: 2.6092868
• Molar Refractivity: 88.5805 cm^3
• Polarizability: 33.21892 Å^3
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.46
• LOG S: -2.52
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 6