dimethyl(2-{[(2-methylphenyl)methyl][(2-propylpyrimidin-5-yl)methyl]amino}ethyl)amine

• ChemBase ID: 425673
• Molecular Formular: C20H30N4
• Molecular Mass: 326.479
• Monoisotopic Mass: 326.24704698
• SMILES: n1c(ncc(CN(Cc2c(C)cccc2)CCN(C)C)c1)CCC
• Canonical SMILES: CCCc1ncc(cn1)CN(Cc1ccccc1C)CCN(C)C
• InChI: InChI=1S/C20H30N4/c1-5-8-20-21-13-18(14-22-20)15-24(12-11-23(3)4)16-19-10-7-6-9-17(19)2/h6-7,9-10,13-14H,5,8,11-12,15-16H2,1-4H3
• InChIKey: QHBQHGCSBCMBMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl(2-{[(2-methylphenyl)methyl][(2-propylpyrimidin-5-yl)methyl]amino}ethyl)amine
• IUPAC Traditional name: dimethyl(2-{[(2-methylphenyl)methyl][(2-propylpyrimidin-5-yl)methyl]amino}ethyl)amine
• Synonyms: N,N-dimethyl-N'-(2-methylbenzyl)-N'-[(2-propylpyrimidin-5-yl)methyl]ethane-1,2-diamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.4100198
• LogD (pH = 7.4): 2.0422237
• Log P: 3.782428
• Molar Refractivity: 102.7902 cm^3
• Polarizability: 39.48847 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.7
• LOG S: -3.73
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 9