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

• ChemBase ID: 844468
• Molecular Formular: C19H20N6
• Molecular Mass: 332.4023
• Monoisotopic Mass: 332.17494467
• SMILES: N1(c2c(CNc3ncnc(c3)N)cccn2)Cc2c(CC1)cccc2
• Canonical SMILES: Nc1ncnc(c1)NCc1cccnc1N1CCc2c(C1)cccc2
• InChI: InChI=1S/C19H20N6/c20-17-10-18(24-13-23-17)22-11-15-6-3-8-21-19(15)25-9-7-14-4-1-2-5-16(14)12-25/h1-6,8,10,13H,7,9,11-12H2,(H3,20,22,23,24)
• InChIKey: SQVKOXRXSXXAIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.881712
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.5922846
• LogD (pH = 7.4): 2.5727758
• Log P: 2.8561664
• Molar Refractivity: 103.3635 cm^3
• Polarizability: 36.791695 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: 1.66
• LOG S: -3.04
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 4