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

• ChemBase ID: 464731
• Molecular Formular: C17H22N4
• Molecular Mass: 282.38338
• Monoisotopic Mass: 282.18444672
• SMILES: N1(Cc2c(CC1)cccc2)C(CNc1ncccn1)(C)C
• Canonical SMILES: CC(N1CCc2c(C1)cccc2)(CNc1ncccn1)C
• InChI: InChI=1S/C17H22N4/c1-17(2,13-20-16-18-9-5-10-19-16)21-11-8-14-6-3-4-7-15(14)12-21/h3-7,9-10H,8,11-13H2,1-2H3,(H,18,19,20)
• InChIKey: SYDFOLUMVJLHLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.032972
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.42375612
• LogD (pH = 7.4): 2.150272
• Log P: 2.6814575
• Molar Refractivity: 87.8604 cm^3
• Polarizability: 32.89586 Å^3
• Polar Surface Area: 41.05 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: 3.13
• LOG S: -2.36
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 4