6-(aminomethyl)-N-[(3-chloro-1-benzothiophen-2-yl)methyl]-N,2-dimethylpyrimidin-4-amine

• ChemBase ID: 656616
• Molecular Formular: C16H17ClN4S
• Molecular Mass: 332.85098
• Monoisotopic Mass: 332.08624524
• SMILES: c1(c(c2c(s1)cccc2)Cl)CN(c1nc(nc(c1)CN)C)C
• Canonical SMILES: NCc1nc(C)nc(c1)N(Cc1sc2c(c1Cl)cccc2)C
• InChI: InChI=1S/C16H17ClN4S/c1-10-19-11(8-18)7-15(20-10)21(2)9-14-16(17)12-5-3-4-6-13(12)22-14/h3-7H,8-9,18H2,1-2H3
• InChIKey: FFJKHFBTRDCCNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(aminomethyl)-N-[(3-chloro-1-benzothiophen-2-yl)methyl]-N,2-dimethylpyrimidin-4-amine
• IUPAC Traditional name: 6-(aminomethyl)-N-[(3-chloro-1-benzothiophen-2-yl)methyl]-N,2-dimethylpyrimidin-4-amine
• Synonyms: 6-(aminomethyl)-N-[(3-chloro-1-benzothien-2-yl)methyl]-N,2-dimethylpyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2198938
• LogD (pH = 7.4): 2.902956
• Log P: 3.997663
• Molar Refractivity: 92.5816 cm^3
• Polarizability: 36.132885 Å^3
• Polar Surface Area: 55.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.38
• LOG S: -4.36
• Polar Surface Area: 55.04 Å^2
• Rotatable Bonds: 4