6-(2-aminoethyl)-N-[(5-chloro-1-benzothiophen-3-yl)methyl]-2-methylpyrimidin-4-amine

• ChemBase ID: 471008
• Molecular Formular: C16H17ClN4S
• Molecular Mass: 332.85098
• Monoisotopic Mass: 332.08624524
• SMILES: c1(c2c(sc1)ccc(c2)Cl)CNc1nc(nc(c1)CCN)C
• Canonical SMILES: NCCc1cc(NCc2csc3c2cc(Cl)cc3)nc(n1)C
• InChI: InChI=1S/C16H17ClN4S/c1-10-20-13(4-5-18)7-16(21-10)19-8-11-9-22-15-3-2-12(17)6-14(11)15/h2-3,6-7,9H,4-5,8,18H2,1H3,(H,19,20,21)
• InChIKey: LLGQRXGZXRKRNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-aminoethyl)-N-[(5-chloro-1-benzothiophen-3-yl)methyl]-2-methylpyrimidin-4-amine
• IUPAC Traditional name: 6-(2-aminoethyl)-N-[(5-chloro-1-benzothiophen-3-yl)methyl]-2-methylpyrimidin-4-amine
• Synonyms: 6-(2-aminoethyl)-N-[(5-chloro-1-benzothien-3-yl)methyl]-2-methylpyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.24398
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.014976296
• LogD (pH = 7.4): 1.227768
• Log P: 3.3690553
• Molar Refractivity: 93.2621 cm^3
• Polarizability: 36.027252 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.36
• LOG S: -4.34
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 5