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

• ChemBase ID: 648863
• Molecular Formular: C18H25N5
• Molecular Mass: 311.4246
• Monoisotopic Mass: 311.21099583
• SMILES: n1c(nc(cc1NCC(N1Cc2c(CC1)cccc2)(C)C)C)N
• Canonical SMILES: Cc1cc(NCC(N2CCc3c(C2)cccc3)(C)C)nc(n1)N
• InChI: InChI=1S/C18H25N5/c1-13-10-16(22-17(19)21-13)20-12-18(2,3)23-9-8-14-6-4-5-7-15(14)11-23/h4-7,10H,8-9,11-12H2,1-3H3,(H3,19,20,21,22)
• InChIKey: IUBODZYYLMRSGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.046457
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5146004
• LogD (pH = 7.4): 1.2756
• Log P: 2.5783591
• Molar Refractivity: 97.4658 cm^3
• Polarizability: 35.786163 Å^3
• Polar Surface Area: 67.07 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: 3.7
• LOG S: -2.25
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 4