N-[(6-chloropyridin-3-yl)methyl]-6-methyl-2-propylpyrimidin-4-amine

• ChemBase ID: 784051
• Molecular Formular: C14H17ClN4
• Molecular Mass: 276.76458
• Monoisotopic Mass: 276.11417424
• SMILES: n1c(cc(nc1CCC)C)NCc1cnc(Cl)cc1
• Canonical SMILES: CCCc1nc(NCc2ccc(nc2)Cl)cc(n1)C
• InChI: InChI=1S/C14H17ClN4/c1-3-4-13-18-10(2)7-14(19-13)17-9-11-5-6-12(15)16-8-11/h5-8H,3-4,9H2,1-2H3,(H,17,18,19)
• InChIKey: XPSOPFFBXWFUIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(6-chloropyridin-3-yl)methyl]-6-methyl-2-propylpyrimidin-4-amine
• IUPAC Traditional name: N-[(6-chloropyridin-3-yl)methyl]-6-methyl-2-propylpyrimidin-4-amine
• Synonyms: N-[(6-chloropyridin-3-yl)methyl]-6-methyl-2-propylpyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.277145
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9926186
• LogD (pH = 7.4): 3.2426016
• Log P: 3.357309
• Molar Refractivity: 79.9952 cm^3
• Polarizability: 29.349785 Å^3
• Polar Surface Area: 50.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.3
• LOG S: -4.04
• Polar Surface Area: 50.7 Å^2
• Rotatable Bonds: 5