N4-[(6-chloropyridin-3-yl)methyl]-N4,N6,N6-trimethylpyrimidine-4,6-diamine

• ChemBase ID: 744550
• Molecular Formular: C13H16ClN5
• Molecular Mass: 277.75264
• Monoisotopic Mass: 277.10942322
• SMILES: c1(cc(ncn1)N(C)C)N(Cc1cnc(Cl)cc1)C
• Canonical SMILES: Clc1ccc(cn1)CN(c1ncnc(c1)N(C)C)C
• InChI: InChI=1S/C13H16ClN5/c1-18(2)12-6-13(17-9-16-12)19(3)8-10-4-5-11(14)15-7-10/h4-7,9H,8H2,1-3H3
• InChIKey: GLRVWAUHGOYHBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-[(6-chloropyridin-3-yl)methyl]-N4,N6,N6-trimethylpyrimidine-4,6-diamine
• IUPAC Traditional name: N4-[(6-chloropyridin-3-yl)methyl]-N4,N6,N6-trimethylpyrimidine-4,6-diamine
• Synonyms: N-[(6-chloropyridin-3-yl)methyl]-N,N',N'-trimethylpyrimidine-4,6-diamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.4253998
• LogD (pH = 7.4): 2.6530678
• Log P: 2.7857609
• Molar Refractivity: 80.5283 cm^3
• Polarizability: 28.807924 Å^3
• Polar Surface Area: 45.15 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: 2.57
• LOG S: -3.42
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 4