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

• ChemBase ID: 578593
• Molecular Formular: C18H27N5OS
• Molecular Mass: 361.50488
• Monoisotopic Mass: 361.19363151
• SMILES: n1c(scc1CN(Cc1cnc(nc1)NCC1OCCC1)C)C(C)C
• Canonical SMILES: CN(Cc1csc(n1)C(C)C)Cc1cnc(nc1)NCC1CCCO1
• InChI: InChI=1S/C18H27N5OS/c1-13(2)17-22-15(12-25-17)11-23(3)10-14-7-19-18(20-8-14)21-9-16-5-4-6-24-16/h7-8,12-13,16H,4-6,9-11H2,1-3H3,(H,19,20,21)
• InChIKey: FZPWQYUOIOSECA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.629157
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.7472272
• LogD (pH = 7.4): 2.374286
• Log P: 2.39261
• Molar Refractivity: 102.6004 cm^3
• Polarizability: 38.71662 Å^3
• Polar Surface Area: 63.17 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.62
• LOG S: -2.21
• Polar Surface Area: 63.17 Å^2
• Rotatable Bonds: 8