N-methyl-4-(propan-2-yl)-N-(1,3-thiazol-2-ylmethyl)pyrimidin-2-amine

• ChemBase ID: 537503
• Molecular Formular: C12H16N4S
• Molecular Mass: 248.34724
• Monoisotopic Mass: 248.10956753
• SMILES: c1(nc(ccn1)C(C)C)N(Cc1nccs1)C
• Canonical SMILES: CN(c1nccc(n1)C(C)C)Cc1nccs1
• InChI: InChI=1S/C12H16N4S/c1-9(2)10-4-5-14-12(15-10)16(3)8-11-13-6-7-17-11/h4-7,9H,8H2,1-3H3
• InChIKey: HKFQSNDYKIWANK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-4-(propan-2-yl)-N-(1,3-thiazol-2-ylmethyl)pyrimidin-2-amine
• IUPAC Traditional name: 4-isopropyl-N-methyl-N-(1,3-thiazol-2-ylmethyl)pyrimidin-2-amine
• Synonyms: 4-isopropyl-N-methyl-N-(1,3-thiazol-2-ylmethyl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6578379
• LogD (pH = 7.4): 2.667762
• Log P: 2.66789
• Molar Refractivity: 70.0378 cm^3
• Polarizability: 26.183636 Å^3
• Polar Surface Area: 41.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.43
• LOG S: -3.44
• Polar Surface Area: 41.91 Å^2
• Rotatable Bonds: 4