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

• ChemBase ID: 859042
• Molecular Formular: C20H22N6
• Molecular Mass: 346.42888
• Monoisotopic Mass: 346.19059473
• SMILES: N1(c2c(CNc3nc(nc(c3)C)N)cccn2)Cc2c(CC1)cccc2
• Canonical SMILES: Cc1cc(NCc2cccnc2N2CCc3c(C2)cccc3)nc(n1)N
• InChI: InChI=1S/C20H22N6/c1-14-11-18(25-20(21)24-14)23-12-16-7-4-9-22-19(16)26-10-8-15-5-2-3-6-17(15)13-26/h2-7,9,11H,8,10,12-13H2,1H3,(H3,21,23,24,25)
• InChIKey: CMUFVDKCWCSLNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-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}-6-methylpyrimidine-2,4-diamine
• Synonyms: N~4~-{[2-(3,4-dihydroisoquinolin-2(1H)-yl)pyridin-3-yl]methyl}-6-methylpyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.040058
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.55367523
• LogD (pH = 7.4): 2.282209
• Log P: 3.071865
• Molar Refractivity: 107.5875 cm^3
• Polarizability: 38.560066 Å^3
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.25
• LOG S: -4.5
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 4