4-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)pyrimidin-2-amine

• ChemBase ID: 666558
• Molecular Formular: C13H16N4S
• Molecular Mass: 260.35794
• Monoisotopic Mass: 260.10956753
• SMILES: n1c2c(sc1CNc1nc(ccn1)C)CCCC2
• Canonical SMILES: Cc1ccnc(n1)NCc1nc2c(s1)CCCC2
• InChI: InChI=1S/C13H16N4S/c1-9-6-7-14-13(16-9)15-8-12-17-10-4-2-3-5-11(10)18-12/h6-7H,2-5,8H2,1H3,(H,14,15,16)
• InChIKey: VKXBSNRIRLBZID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)pyrimidin-2-amine
• IUPAC Traditional name: 4-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)pyrimidin-2-amine
• Synonyms: 4-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.776428
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2234776
• LogD (pH = 7.4): 2.2473977
• Log P: 2.2477117
• Molar Refractivity: 73.5981 cm^3
• Polarizability: 27.139194 Å^3
• Polar Surface Area: 50.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.36
• LOG S: -3.12
• Polar Surface Area: 50.7 Å^2
• Rotatable Bonds: 3