2,N4-dimethyl-N4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)pyrimidine-4,6-diamine

• ChemBase ID: 768332
• Molecular Formular: C14H19N5S
• Molecular Mass: 289.39916
• Monoisotopic Mass: 289.13611663
• SMILES: n1c(sc2c1CCCC2)CN(c1nc(nc(c1)N)C)C
• Canonical SMILES: Nc1nc(C)nc(c1)N(Cc1nc2c(s1)CCCC2)C
• InChI: InChI=1S/C14H19N5S/c1-9-16-12(15)7-13(17-9)19(2)8-14-18-10-5-3-4-6-11(10)20-14/h7H,3-6,8H2,1-2H3,(H2,15,16,17)
• InChIKey: HXMYFNSGFAXQRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,N4-dimethyl-N4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)pyrimidine-4,6-diamine
• IUPAC Traditional name: 2,N4-dimethyl-N4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)pyrimidine-4,6-diamine
• Synonyms: N,2-dimethyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)pyrimidine-4,6-diamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.796585
• LogD (pH = 7.4): 2.2579231
• Log P: 3.1784728
• Molar Refractivity: 83.2472 cm^3
• Polarizability: 30.11985 Å^3
• Polar Surface Area: 67.93 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: 3.11
• LOG S: -3.12
• Polar Surface Area: 67.93 Å^2
• Rotatable Bonds: 3