N2,6-dimethyl-N4-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}pyrimidine-2,4-diamine

• ChemBase ID: 654154
• Molecular Formular: C21H24N6
• Molecular Mass: 360.45546
• Monoisotopic Mass: 360.2062448
• SMILES: N1(c2c(CNc3nc(nc(c3)C)NC)cccn2)Cc2c(CC1)cccc2
• Canonical SMILES: CNc1nc(NCc2cccnc2N2CCc3c(C2)cccc3)cc(n1)C
• InChI: InChI=1S/C21H24N6/c1-15-12-19(26-21(22-2)25-15)24-13-17-8-5-10-23-20(17)27-11-9-16-6-3-4-7-18(16)14-27/h3-8,10,12H,9,11,13-14H2,1-2H3,(H2,22,24,25,26)
• InChIKey: JYSDJUOKFAFBDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N2,6-dimethyl-N4-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}pyrimidine-2,4-diamine
• IUPAC Traditional name: N4-{[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-3-yl]methyl}-N2,6-dimethylpyrimidine-2,4-diamine
• Synonyms: N~4~-{[2-(3,4-dihydroisoquinolin-2(1H)-yl)pyridin-3-yl]methyl}-N~2~,6-dimethylpyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.015009
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.8870373
• LogD (pH = 7.4): 2.7056065
• Log P: 3.3735693
• Molar Refractivity: 113.0809 cm^3
• Polarizability: 40.40279 Å^3
• Polar Surface Area: 65.97 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: 2.18
• LOG S: -3.69
• Polar Surface Area: 65.97 Å^2
• Rotatable Bonds: 5