N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}pyrimidin-2-amine

• ChemBase ID: 501041
• Molecular Formular: C19H19N5
• Molecular Mass: 317.38766
• Monoisotopic Mass: 317.16404563
• SMILES: N1(c2c(CNc3ncccn3)cccn2)Cc2c(CC1)cccc2
• Canonical SMILES: c1cnc(nc1)NCc1cccnc1N1CCc2c(C1)cccc2
• InChI: InChI=1S/C19H19N5/c1-2-6-17-14-24(12-8-15(17)5-1)18-16(7-3-9-20-18)13-23-19-21-10-4-11-22-19/h1-7,9-11H,8,12-14H2,(H,21,22,23)
• InChIKey: IYIBLAPKYQVVQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.539683
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5096548
• LogD (pH = 7.4): 3.1531856
• Log P: 3.1749632
• Molar Refractivity: 97.9821 cm^3
• Polarizability: 35.665222 Å^3
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.59
• LOG S: -3.73
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 4