2-amino-4-methyl-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}pyrimidine-5-carboxamide

• ChemBase ID: 657968
• Molecular Formular: C21H22N6O
• Molecular Mass: 374.43898
• Monoisotopic Mass: 374.18550935
• SMILES: N1(c2c(CNC(=O)c3c(nc(nc3)N)C)cccn2)Cc2c(CC1)cccc2
• Canonical SMILES: Nc1ncc(c(n1)C)C(=O)NCc1cccnc1N1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H22N6O/c1-14-18(12-25-21(22)26-14)20(28)24-11-16-7-4-9-23-19(16)27-10-8-15-5-2-3-6-17(15)13-27/h2-7,9,12H,8,10-11,13H2,1H3,(H,24,28)(H2,22,25,26)
• InChIKey: VBBNVFAKFXIWEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-methyl-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-amino-N-{[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-3-yl]methyl}-4-methylpyrimidine-5-carboxamide
• Synonyms: 2-amino-N-{[2-(3,4-dihydroisoquinolin-2(1H)-yl)pyridin-3-yl]methyl}-4-methylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.054599
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.4147319
• LogD (pH = 7.4): 2.0571826
• Log P: 2.0789456
• Molar Refractivity: 111.0553 cm^3
• Polarizability: 40.26203 Å^3
• Polar Surface Area: 97.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.1
• LOG S: -3.72
• Polar Surface Area: 97.03 Å^2
• Rotatable Bonds: 4