4-methyl-6-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]pyrimidin-2-amine

• ChemBase ID: 731065
• Molecular Formular: C19H25N5
• Molecular Mass: 323.4353
• Monoisotopic Mass: 323.21099583
• SMILES: n1c(N2CCC(N3Cc4c(CC3)cccc4)CC2)cc(nc1N)C
• Canonical SMILES: Cc1cc(nc(n1)N)N1CCC(CC1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C19H25N5/c1-14-12-18(22-19(20)21-14)23-10-7-17(8-11-23)24-9-6-15-4-2-3-5-16(15)13-24/h2-5,12,17H,6-11,13H2,1H3,(H2,20,21,22)
• InChIKey: IVJDGQOZVNZJIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-6-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]pyrimidin-2-amine
• IUPAC Traditional name: 4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-6-methylpyrimidin-2-amine
• Synonyms: 4-[4-(3,4-dihydroisoquinolin-2(1H)-yl)piperidin-1-yl]-6-methylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.022633
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.517533
• LogD (pH = 7.4): 0.20999028
• Log P: 2.5246348
• Molar Refractivity: 100.0756 cm^3
• Polarizability: 36.89668 Å^3
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.93
• LOG S: -3.13
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 2